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

• ChemBase编号: 458762
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c21-18(26)15-7-4-12-25(13-15)20-16-8-10-22-11-9-17(16)23-19(24-20)14-5-2-1-3-6-14/h1-3,5-6,15,22H,4,7-13H2,(H2,21,26)
• InChIKey: MAOLHQMGCPRFLK-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-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.126852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75042874
• LogD (pH = 7.4): 0.43475345
• Log P: 2.544673
• 摩尔折射率: 113.6604 cm^3
• 极化性: 39.48447 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3