2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 677196
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(Cc1sccc1C)C)C
• InChI: InChI=1S/C16H22N4OS/c1-10(2)7-12-8-13(19-16(17)18-12)15(21)20(4)9-14-11(3)5-6-22-14/h5-6,8,10H,7,9H2,1-4H3,(H2,17,18,19)
• InChIKey: ZSBNTEAMIDUYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-methyl-N-[(3-methyl-2-thienyl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.143953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2971308
• LogD (pH = 7.4): 3.2977006
• Log P: 3.297708
• 摩尔折射率: 90.7802 cm^3
• 极化性: 33.50771 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5