N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 752938
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(C(=O)NCCCc2nc(sc2)N)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H19N5O2S/c1-11-4-6-12(7-5-11)15-21-9-14(17(25)23-15)16(24)20-8-2-3-13-10-26-18(19)22-13/h4-7,9-10H,2-3,8H2,1H3,(H2,19,22)(H,20,24)(H,21,23,25)
• InChIKey: JFIKQIGXHBQHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 38.069927 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.797694
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.6864896
• LogD (pH = 7.4): 3.748335
• Log P: 3.7493653
• 摩尔折射率: 112.371 cm^3

Provided by Chembridge

• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 2.54
• LOG S: -4.06