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

• ChemBase编号: 850955
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C19H24N8/c1-14-23-16-4-8-25(2)7-3-15(16)18(24-14)26-9-11-27(12-10-26)19-17(13-20)21-5-6-22-19/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: RKNNCXHMHYWQDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.70489883
• LogD (pH = 7.4): 1.126927
• Log P: 1.9204342
• 摩尔折射率: 106.0162 cm^3
• 极化性: 38.718662 Å^3
• 极化表面积: 85.07 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.74
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 2