N-(6-chloropyridin-3-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 763546
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1cnc(Cl)cc1)CC2)C)C
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H18ClN5O2/c1-10-19-13-6-8-22(7-5-12(13)15(23)21(10)2)16(24)20-11-3-4-14(17)18-9-11/h3-4,9H,5-8H2,1-2H3,(H,20,24)
• InChIKey: XELAHRNAEHUENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.116922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30161458
• LogD (pH = 7.4): 0.30161348
• Log P: 0.30162147
• 摩尔折射率: 93.9391 cm^3
• 极化性: 34.259193 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 1