4-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde

• ChemBase编号: 610079
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc(o1)C
• InChI: InChI=1S/C19H21N5O3S/c1-12-3-4-14(27-12)9-20-17-15-13(2)16(28-18(15)22-10-21-17)19(26)24-7-5-23(11-25)6-8-24/h3-4,10-11H,5-9H2,1-2H3,(H,20,21,22)
• InChIKey: JOHLLLCKRZNUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 16.22718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3125494
• LogD (pH = 7.4): 1.3138903
• Log P: 1.3139075
• 摩尔折射率: 108.2034 cm^3
• 极化性: 39.636116 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: 1.61
• LOG S: -3.5
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4