2-(ethylamino)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 834228
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20-22-12-18(13-23-20)19(26)24(2)14-16-8-4-5-9-17(16)15-25-10-6-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: PXILOZRDOLEXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2892535
• LogD (pH = 7.4): 0.28875425
• Log P: 1.9277674
• 摩尔折射率: 107.1788 cm^3
• 极化性: 39.472244 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7