2-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 817392
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cnc(c3sccc3)nc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H19N5OS/c1-12-21-15-5-7-23(6-4-14(15)18(24)22-12)11-13-9-19-17(20-10-13)16-3-2-8-25-16/h2-3,8-10H,4-7,11H2,1H3,(H,21,22,24)
• InChIKey: HJXCGUQAUZTBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.281192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4031445
• LogD (pH = 7.4): 0.38259634
• Log P: 1.0833293
• 摩尔折射率: 109.5081 cm^3
• 极化性: 37.66517 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3