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

• ChemBase编号: 844610
• 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)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-21-20(26)15-9-12-25(13-15)19-16-7-10-22-11-8-17(16)23-18(24-19)14-5-3-2-4-6-14/h2-6,15,22H,7-13H2,1H3,(H,21,26)
• InChIKey: ROKDPAQMFCLGOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93508077
• LogD (pH = 7.4): 0.2501067
• Log P: 2.3600206
• 摩尔折射率: 113.9561 cm^3
• 极化性: 39.48447 Å^3
• 极化表面积: 70.15 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: 0.21
• LOG S: -3.25
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3