N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 633768
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(C(=O)NCCSc2ncccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCSc1ccccn1
• InChI: InChI=1S/C17H15N5OS/c23-17(20-9-10-24-15-3-1-2-6-19-15)14-11-21-16(22-12-14)13-4-7-18-8-5-13/h1-8,11-12H,9-10H2,(H,20,23)
• InChIKey: HHCZWQXHIDDBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.132417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7562416
• LogD (pH = 7.4): 1.7617359
• Log P: 1.761807
• 摩尔折射率: 105.1593 cm^3
• 极化性: 36.19459 Å^3
• 极化表面积: 80.66 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: 1.58
• LOG S: -3.01
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6