4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 665643
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CCCC(C1)c1ccn[nH]1)N1CCCC1
• InChI: InChI=1S/C18H26N6/c1-13-14(2)20-18(23-9-3-4-10-23)21-17(13)24-11-5-6-15(12-24)16-7-8-19-22-16/h7-8,15H,3-6,9-12H2,1-2H3,(H,19,22)
• InChIKey: QPVGIZSRLGSLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.356866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4248884
• LogD (pH = 7.4): 2.752396
• Log P: 3.048633
• 摩尔折射率: 99.3414 cm^3
• 极化性: 35.78139 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.64
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3