4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 437148
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCN1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-13-15(17(23)19-7-10-22-8-2-3-9-22)12-20-16(21-13)14-5-4-6-18-11-14/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,23)
• InChIKey: MNACALSSVXFECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.472168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8627739
• LogD (pH = 7.4): -0.06645855
• Log P: 0.7542235
• 摩尔折射率: 100.1032 cm^3
• 极化性: 34.36745 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5