N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 650373
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2nc(sc2)C(C)C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H24N6S/c1-11(2)17-20-14(10-25-17)9-23(5)18-19-8-7-15(21-18)16-12(3)22-24(6)13(16)4/h7-8,10-11H,9H2,1-6H3
• InChIKey: MJEAYEHQSLHJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4565916
• LogD (pH = 7.4): 3.4597173
• Log P: 3.4597573
• 摩尔折射率: 113.4466 cm^3
• 极化性: 39.216858 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5