3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 595922
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCc3cnccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H27N5OS/c1-27-20-23-13-18(14-24-20)15-25-9-6-16(7-10-25)4-5-19(26)22-12-17-3-2-8-21-11-17/h2-3,8,11,13-14,16H,4-7,9-10,12,15H2,1H3,(H,22,26)
• InChIKey: CEZNUMZGJRMKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.217936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33058217
• LogD (pH = 7.4): 1.4476503
• Log P: 1.9279503
• 摩尔折射率: 110.7025 cm^3
• 极化性: 42.566586 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7