4-(benzylamino)-2-methyl-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 551545
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)NC(C)C)CC2)NCc1ccccc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(CC1)c(NCc1ccccc1)nc(n2)C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)22-20(26)25-11-9-17-18(10-12-25)23-15(3)24-19(17)21-13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: PFIQSWPXICBIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzylamino)-2-methyl-N-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 4-(benzylamino)-N-isopropyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 4-(benzylamino)-N-isopropyl-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.835662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.421097
• LogD (pH = 7.4): 2.807708
• Log P: 2.815761
• 摩尔折射率: 105.5081 cm^3
• 极化性: 39.215572 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.51
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4