11-[4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 618709
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N1CC2c3n(c(=O)ccc3)CC(C1)C2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N5O2S/c1-12-18-20(25-15-5-6-15)23-11-24-21(18)30-19(12)22(29)26-8-13-7-14(10-26)16-3-2-4-17(28)27(16)9-13/h2-4,11,13-15H,5-10H2,1H3,(H,23,24,25)
• InChIKey: QLXJEZQCCHUXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[4-(cyclopropylamino)-5-methylthieno[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-[4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: 11-{[4-(cyclopropylamino)-5-methylthieno[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: 18.399317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6814449
• LogD (pH = 7.4): 1.6828822
• Log P: 1.6829005
• 摩尔折射率: 119.6655 cm^3
• 极化性: 43.42762 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3