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

• ChemBase编号: 443329
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(CC)nc2c1CCNCC2
• InChI: InChI=1S/C16H23N5/c1-2-15-19-14-6-8-18-7-5-13(14)16(20-15)21-9-3-4-12(10-17)11-21/h12,18H,2-9,11H2,1H3
• InChIKey: XPFMTXUDZJOOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
• 别名: 1-(2-ethyl-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): -1.1492672
• LogD (pH = 7.4): 0.061370004
• Log P: 2.1264672
• 摩尔折射率: 84.6577 cm^3
• 极化性: 31.444479 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: 0.27
• LOG S: -0.77
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2