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

• ChemBase编号: 504075
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Nc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H24N6/c1-11-15(12(2)22(4)20-11)14-7-8-17-16(19-14)18-13-6-5-9-21(3)10-13/h7-8,13H,5-6,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: IGIXQMKIHJAWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-3-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-methylpiperidin-3-yl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1-methylpiperidin-3-yl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.561469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2698853
• LogD (pH = 7.4): 0.50105107
• Log P: 1.4773759
• 摩尔折射率: 101.5012 cm^3
• 极化性: 34.581966 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.8
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7