2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 359615
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2S/c1-25-18-15(3-2-6-20-18)17(23)21-13-16(14-4-7-19-8-5-14)22-9-11-24-12-10-22/h2-8,16H,9-13H2,1H3,(H,21,23)
• InChIKey: YNQHRHTZKKWGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.41457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1435357
• LogD (pH = 7.4): 1.4144686
• Log P: 1.4192762
• 摩尔折射率: 100.1681 cm^3
• 极化性: 38.40375 Å^3
• 极化表面积: 67.35 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: 0.33
• LOG S: -2.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6