2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 743455
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N6O2/c1-24-12-14(10-22-24)13-25(8-9-27-2)18(26)16-11-21-19(20)23-17(16)15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3,(H2,20,21,23)
• InChIKey: VHEBDUHEANKOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3347161
• LogD (pH = 7.4): 1.3360049
• Log P: 1.3360213
• 摩尔折射率: 115.5642 cm^3
• 极化性: 39.68392 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.09
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7