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

• ChemBase编号: 837317
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c12c(ncnc1CCNCC2)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H25N5O/c21-12(10-20-7-1-2-8-20)9-17-15-13-3-5-16-6-4-14(13)18-11-19-15/h11-12,16,21H,1-10H2,(H,17,18,19)
• InChIKey: DFRJIZNQELOUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.508971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.506938
• LogD (pH = 7.4): -3.7746682
• Log P: -0.17219988
• 摩尔折射率: 85.487 cm^3
• 极化性: 31.992353 Å^3
• 极化表面积: 73.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.72
• LOG S: -0.93
• 极化表面积: 73.31 Å^2