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

• ChemBase编号: 790837
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC(c2nc(sc2)C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1csc(n1)C)C)C
• InChI: InChI=1S/C17H22N6S/c1-5-8-23-9-14(11(2)22-23)15-6-7-18-17(21-15)19-12(3)16-10-24-13(4)20-16/h6-7,9-10,12H,5,8H2,1-4H3,(H,18,19,21)
• InChIKey: LWFZFFIWJYWUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.8294656
• Log P: 2.8295026
• 摩尔折射率: 108.6272 cm^3
• 极化性: 37.454758 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
• Acid pKa: 13.535245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8265889

Provided by Chembridge

• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 1