1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile

• ChemBase编号: 618373
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H23N5/c21-13-15-5-4-12-25(14-15)20-17-8-10-22-11-9-18(17)23-19(24-20)16-6-2-1-3-7-16/h1-3,6-7,15,22H,4-5,8-12,14H2
• InChIKey: YXAJILJSXIWYOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048399147
• LogD (pH = 7.4): 1.267507
• Log P: 3.3208368
• 摩尔折射率: 110.8175 cm^3
• 极化性: 38.12279 Å^3
• 极化表面积: 64.84 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: 1.3
• LOG S: -2.0
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2