3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 720214
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c(nc2c(c1NCCC(=O)N1CCCC1)CCNCC2)C1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c26-18(25-13-3-4-14-25)9-12-22-20-16-7-10-21-11-8-17(16)23-19(24-20)15-5-1-2-6-15/h15,21H,1-14H2,(H,22,23,24)
• InChIKey: PBCZPYFAVDALKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-cyclopentyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3552647
• LogD (pH = 7.4): -0.15514667
• Log P: 1.9684836
• 摩尔折射率: 105.1306 cm^3
• 极化性: 39.455585 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5