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

• ChemBase编号: 845299
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCCn1cncc1
• Canonical SMILES: Cc1nc(NCCCn2cncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H22N6/c1-12-19-14-4-7-16-6-3-13(14)15(20-12)18-5-2-9-21-10-8-17-11-21/h8,10-11,16H,2-7,9H2,1H3,(H,18,19,20)
• InChIKey: HQNMWMKXKIGBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-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): -3.4714177
• LogD (pH = 7.4): -1.6465633
• Log P: 0.5610942
• 摩尔折射率: 85.3947 cm^3
• 极化性: 31.300182 Å^3
• 极化表面积: 67.66 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: 1.0
• LOG S: -1.14
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5