4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 459419
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C21H30N6/c1-4-17-13-22-15(2)25-21(17)27-11-7-8-18(14-27)19-12-20(24-16(3)23-19)26-9-5-6-10-26/h12-13,18H,4-11,14H2,1-3H3
• InChIKey: WDKVBILMBBSTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-ethyl-2-methyl-4-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.054688
• LogD (pH = 7.4): 4.595895
• Log P: 4.658583
• 摩尔折射率: 111.5365 cm^3
• 极化性: 40.78631 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4