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

• ChemBase编号: 596567
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C(=O)NCCCN2CCCC2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCN1CCCC1
• InChI: InChI=1S/C17H21N5O/c23-17(19-6-3-11-22-9-1-2-10-22)15-12-20-16(21-13-15)14-4-7-18-8-5-14/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,19,23)
• InChIKey: OJFGFURHRVPINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.770498
• LogD (pH = 7.4): -1.2308596
• Log P: 0.6265511
• 摩尔折射率: 100.3771 cm^3
• 极化性: 34.443928 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.12
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6