5-ethyl-2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 645566
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(nc(ncc1CC)C)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)C(N1CCCC1)C)C
• InChI: InChI=1S/C18H30N4/c1-4-16-13-19-15(3)20-18(16)22-11-7-17(8-12-22)14(2)21-9-5-6-10-21/h13-14,17H,4-12H2,1-3H3
• InChIKey: LUJYSLAARICRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70873123
• LogD (pH = 7.4): 0.40291187
• Log P: 3.5515637
• 摩尔折射率: 93.9599 cm^3
• 极化性: 35.37798 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.59
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4