2-methyl-4-oxo-N-[(1R)-1-phenylpropyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 851318
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)N[C@@H](c1ccccc1)CC)CC2)C
• Canonical SMILES: CC[C@H](c1ccccc1)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-16(14-7-5-4-6-8-14)22-19(25)23-11-9-15-17(10-12-23)20-13(2)21-18(15)24/h4-8,16H,3,9-12H2,1-2H3,(H,22,25)(H,20,21,24)/t16-/m1/s1
• InChIKey: CZONZQLQNPBRGM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[(1R)-1-phenylpropyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[(1R)-1-phenylpropyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-4-oxo-N-[(1R)-1-phenylpropyl]-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2312155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1173049
• LogD (pH = 7.4): 1.1117687
• Log P: 1.117398
• 摩尔折射率: 97.3302 cm^3
• 极化性: 36.84961 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.78
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3