N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 747728
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2nc(sc2C)C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H24N6S/c1-6-9-24-10-15(11(2)23-24)16-7-8-19-18(22-16)20-12(3)17-13(4)25-14(5)21-17/h7-8,10,12H,6,9H2,1-5H3,(H,19,20,22)
• InChIKey: IYVWIQBEWZYWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.527367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4699895
• LogD (pH = 7.4): 3.4752953
• Log P: 3.4753635
• 摩尔折射率: 113.6835 cm^3
• 极化性: 39.215874 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 11