N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 744695
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H21N5OS/c1-23-16-19-8-13(9-20-16)11-21-6-4-12(10-21)7-18-15(22)14-3-2-5-17-14/h2-3,5,8-9,12,17H,4,6-7,10-11H2,1H3,(H,18,22)
• InChIKey: ADOVHMQAKLXBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-[(1-{[2-(methylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7692206
• LogD (pH = 7.4): 0.8754173
• Log P: 1.2398083
• 摩尔折射率: 94.2205 cm^3
• 极化性: 35.444645 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6