1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 544955
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CN2CCCC2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-21-18(13-19(22-16)24-10-4-5-11-24)17-7-6-12-25(14-17)20(26)15-23-8-2-3-9-23/h13,17H,2-12,14-15H2,1H3
• InChIKey: FGNLILKNVIWYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-methyl-4-(1-pyrrolidinyl)-6-[1-(1-pyrrolidinylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6860405
• LogD (pH = 7.4): 1.467003
• Log P: 2.1079423
• 摩尔折射率: 105.0348 cm^3
• 极化性: 39.60972 Å^3
• 极化表面积: 52.57 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: 1.7
• LOG S: -3.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4