1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 671142
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)Cc2nccn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7/c1-14-21-16-4-6-19-5-3-15(16)18(22-14)25-11-9-24(10-12-25)13-17-20-7-8-23(17)2/h7-8,19H,3-6,9-13H2,1-2H3
• InChIKey: KLCWGNDGTOKJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 2-methyl-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0598414
• LogD (pH = 7.4): -1.0668988
• Log P: 1.0885344
• 摩尔折射率: 100.6648 cm^3
• 极化性: 37.61968 Å^3
• 极化表面积: 62.11 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: 1
• Log P: -0.19
• LOG S: -1.83
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3