3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile

• ChemBase编号: 561290
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-23-19-6-8-22-7-5-18(19)20(24-15)26-11-9-25(10-12-26)17-4-2-3-16(13-17)14-21/h2-4,13,22H,5-12H2,1H3
• InChIKey: MJGSZDVYQAOGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 3-(4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)benzonitrile
• 别名: 3-[4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39143303
• LogD (pH = 7.4): 0.8413438
• Log P: 2.9665246
• 摩尔折射率: 105.0938 cm^3
• 极化性: 38.647495 Å^3
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.78
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 2