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

• ChemBase编号: 373249
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c21-18(26)14-8-12-25(13-9-14)20-16-6-10-22-11-7-17(16)23-19(24-20)15-4-2-1-3-5-15/h1-5,14,22H,6-13H2,(H2,21,26)
• InChIKey: NUJAFGKUFDJSSL-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-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.951696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89657146
• LogD (pH = 7.4): 0.2886441
• Log P: 2.3987334
• 摩尔折射率: 113.8144 cm^3
• 极化性: 39.484486 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: 0.48
• LOG S: -2.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3