2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 860041
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O/c1-13-17(16-7-8-23-9-15(16)10-24-13)11-25-20(28)18-12-26-21(22)27-19(18)14-5-3-2-4-6-14/h2-6,10,12,23H,7-9,11H2,1H3,(H,25,28)(H2,22,26,27)
• InChIKey: CPMGUNFWNWWUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.814978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7867026
• LogD (pH = 7.4): -0.25322068
• Log P: 1.2433958
• 摩尔折射率: 109.7128 cm^3
• 极化性: 42.009754 Å^3
• 极化表面积: 105.82 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: 5
• 质子供体: 3
• Log P: 0.81
• LOG S: -1.32
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4