4-methyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 575948
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c(nns1)C)C(=O)NCC1CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)CNC(=O)c1snnc1C
• InChI: InChI=1S/C16H21N5OS/c1-11-4-3-5-14(18-11)10-21-7-6-13(9-21)8-17-16(22)15-12(2)19-20-23-15/h3-5,13H,6-10H2,1-2H3,(H,17,22)
• InChIKey: WMIWWQQYOCGJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.511458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4084812
• LogD (pH = 7.4): 0.27433485
• Log P: 0.7041471
• 摩尔折射率: 90.801 cm^3
• 极化性: 34.20241 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -0.93
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5