4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 641182
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N7/c18-17-21-15-4-6-19-5-3-14(15)16(22-17)24-8-1-2-13(11-24)10-23-9-7-20-12-23/h7,9,12-13,19H,1-6,8,10-11H2,(H2,18,21,22)
• InChIKey: ZLNBQIHICPEOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.224978
• LogD (pH = 7.4): -1.3042046
• Log P: 0.9360649
• 摩尔折射率: 96.9373 cm^3
• 极化性: 35.47401 Å^3
• 极化表面积: 84.89 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.99
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 3