11-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 496371
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)N1CC2c3n(c(=O)ccc3)CC(C1)C2
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N5O3S/c1-14-6-7-18(33-14)9-26-23-21-15(2)22(34-24(21)28-13-27-23)25(32)29-10-16-8-17(12-29)19-4-3-5-20(31)30(19)11-16/h3-7,13,16-17H,8-12H2,1-2H3,(H,26,27,28)
• InChIKey: JTSBKJUSAPYQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: 11-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: 11-[(5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 16.227247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.200258
• LogD (pH = 7.4): 2.2016
• Log P: 2.2016172
• 摩尔折射率: 134.6075 cm^3
• 极化性: 48.704674 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.5
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4