3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide

• ChemBase编号: 697898
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(NC(=O)c2cc(CN(Cc3cnc(nc3)N)C)ccc2)cc(ns1)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1snc(c1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-6-16(26-23-12)22-17(25)15-5-3-4-13(7-15)10-24(2)11-14-8-20-18(19)21-9-14/h3-9H,10-11H2,1-2H3,(H,22,25)(H2,19,20,21)
• InChIKey: XATOZGYURRXBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(3-methylisothiazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.441961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2628787
• LogD (pH = 7.4): 1.727948
• Log P: 1.9243298
• 摩尔折射率: 105.7499 cm^3
• 极化性: 38.490612 Å^3
• 极化表面积: 97.03 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6