N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 603848
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n1c(ncc(c1C)C(NC(=O)CSc1ncccn1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CSc1ncccn1
• InChI: InChI=1S/C18H18N6OS/c1-12(23-16(25)11-26-18-20-6-3-7-21-18)15-10-22-17(24-13(15)2)14-4-8-19-9-5-14/h3-10,12H,11H2,1-2H3,(H,23,25)
• InChIKey: FBQZQMXAOQNOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.429072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4332504
• LogD (pH = 7.4): 1.4360052
• Log P: 1.4360409
• 摩尔折射率: 111.9197 cm^3
• 极化性: 39.137627 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -4.26
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6