4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 398924
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1CN(CCC1)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCCN(C1)C)C
• InChI: InChI=1S/C17H26N6/c1-4-9-23-12-15(13(2)21-23)16-7-8-18-17(20-16)19-14-6-5-10-22(3)11-14/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,18,19,20)
• InChIKey: BOBVKEBLMUQAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.560662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58927685
• LogD (pH = 7.4): 1.1808951
• Log P: 2.157145
• 摩尔折射率: 105.6241 cm^3
• 极化性: 36.507534 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.61
• LOG S: -2.72
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8