N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 378309
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(Cc1cc(C)cc(n1)C)C)C
• InChI: InChI=1S/C17H23N5O/c1-11(2)20-17-18-8-14(9-19-17)16(23)22(5)10-15-7-12(3)6-13(4)21-15/h6-9,11H,10H2,1-5H3,(H,18,19,20)
• InChIKey: PLZGBUVADYTQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1486621
• LogD (pH = 7.4): 1.4987146
• Log P: 1.5057391
• 摩尔折射率: 92.4675 cm^3
• 极化性: 33.94586 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5