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

• ChemBase编号: 511923
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1ncnc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H23N5/c21-14-20(16-4-2-1-3-5-16)8-12-25(13-9-20)19-17-6-10-22-11-7-18(17)23-15-24-19/h1-5,15,22H,6-13H2
• InChIKey: SLJNFSFWXQJXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6914919
• LogD (pH = 7.4): 0.41145045
• Log P: 2.4898367
• 摩尔折射率: 100.1564 cm^3
• 极化性: 37.43714 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: 1.16
• LOG S: -1.88
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2