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

• ChemBase编号: 564016
• 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(ncc1)NCc1nc(sc1)CC
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccnc(n1)NCc1csc(n1)CC
• InChI: InChI=1S/C17H22N6S/c1-4-8-23-10-14(12(3)22-23)15-6-7-18-17(21-15)19-9-13-11-24-16(5-2)20-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,21)
• InChIKey: DPQXXNIQFURMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8468275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9583268
• LogD (pH = 7.4): 2.961237
• Log P: 2.9612741
• 摩尔折射率: 108.7602 cm^3
• 极化性: 37.455166 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.25
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 10