2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 675656
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N(C(=O)c1nc(nc(c1)C)N)C(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H21N5O/c1-12-6-7-13(2)16(9-12)18(15-5-4-8-22-11-15)25-19(26)17-10-14(3)23-20(21)24-17/h4-11,18H,1-3H3,(H,25,26)(H2,21,23,24)
• InChIKey: MFMDERHREHACTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• 极化性: 37.93313 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.16019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.743858
• LogD (pH = 7.4): 2.8081179
• Log P: 2.809016
• 摩尔折射率: 102.3842 cm^3

Provided by Chembridge

• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.48