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

• ChemBase编号: 354959
• 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(CC1)CCn1cncc1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)CCn1ccnc1
• InChI: InChI=1S/C18H27N7/c1-15-21-17-3-5-19-4-2-16(17)18(22-15)25-12-10-23(11-13-25)8-9-24-7-6-20-14-24/h6-7,14,19H,2-5,8-13H2,1H3
• InChIKey: NHXVXPXAPGHQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}-2-methyl-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): -4.546872
• LogD (pH = 7.4): -1.5590391
• Log P: 0.96117204
• 摩尔折射率: 100.8142 cm^3
• 极化性: 37.621925 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.99
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4