1-(2-methyl-4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 718088
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCSc1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCSc1ccccn1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-21-16-7-11-23(14(2)24)10-6-15(16)18(22-13)20-9-12-25-17-5-3-4-8-19-17/h3-5,8H,6-7,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: UVWLEBILUXLART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(pyridin-2-ylthio)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.326784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5319372
• LogD (pH = 7.4): 1.9401119
• Log P: 1.9487988
• 摩尔折射率: 103.3624 cm^3
• 极化性: 38.407448 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5