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

• ChemBase编号: 720650
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H23N7/c1-14-23-17-5-8-21-7-4-16(17)19(24-14)26-11-9-25(10-12-26)18-15(13-20)3-2-6-22-18/h2-3,6,21H,4-5,7-12H2,1H3
• InChIKey: DMQFVHKSIWNBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9997024
• LogD (pH = 7.4): 0.23394093
• Log P: 2.3591325
• 摩尔折射率: 103.2504 cm^3
• 极化性: 37.754883 Å^3
• 极化表面积: 80.97 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.84
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 2