N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 676623
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(ncc(CN2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3S/c1-28-20-22-9-15(10-23-20)12-24-6-2-3-14(11-24)8-21-19(25)16-4-5-17-18(7-16)27-13-26-17/h4-5,7,9-10,14H,2-3,6,8,11-13H2,1H3,(H,21,25)
• InChIKey: PGFINLFIYRJDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4528999
• LogD (pH = 7.4): 2.0270135
• Log P: 2.3077252
• 摩尔折射率: 109.9521 cm^3
• 极化性: 42.048267 Å^3
• 极化表面积: 76.58 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: 1.86
• LOG S: -3.74
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5