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

• ChemBase编号: 358389
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C14H19N7/c1-21(8-10-6-17-14(15)18-7-10)13-11-2-4-16-5-3-12(11)19-9-20-13/h6-7,9,16H,2-5,8H2,1H3,(H2,15,17,18)
• InChIKey: CJWGJVNMQLTCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}pyrimidin-2-amine
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.580084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8636737
• LogD (pH = 7.4): -1.7583214
• Log P: 0.31978163
• 摩尔折射率: 84.1225 cm^3
• 极化性: 30.314497 Å^3
• 极化表面积: 92.85 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: 2
• Log P: -0.38
• LOG S: -1.26
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3