N-{2-[bis(propan-2-yl)amino]ethyl}-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 674042
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCN(C(C)C)C(C)C)cn1)O
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-10(2)22(11(3)4)7-6-18-16(23)13-8-19-15(21-17(13)24)14-9-25-12(5)20-14/h8-11H,6-7H2,1-5H3,(H,18,23)(H,19,21,24)
• InChIKey: BCUSOCMRCJCYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(diisopropylamino)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(diisopropylamino)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.635713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40287116
• LogD (pH = 7.4): 0.9214713
• Log P: 2.871812
• 摩尔折射率: 110.0339 cm^3
• 极化性: 38.09942 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7