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

• ChemBase编号: 565134
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCC1(O)CCCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCC1(O)CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-20-16-6-12-22(14(2)23)11-5-15(16)17(21-13)19-10-9-18(24)7-3-4-8-18/h24H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: GGEVHQBWOGRBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41114065
• LogD (pH = 7.4): 0.81832314
• Log P: 0.8270758
• 摩尔折射率: 95.6152 cm^3
• 极化性: 35.758965 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4