4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 426368
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2n[nH]c3c2CCCC3)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H20N6O2S/c1-10-20-15(9-27-10)16-19-7-12(17(25)21-16)18(26)24(2)8-14-11-5-3-4-6-13(11)22-23-14/h7,9H,3-6,8H2,1-2H3,(H,22,23)(H,19,21,25)
• InChIKey: MNUQQZYEBXAIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.582732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1144469
• LogD (pH = 7.4): 3.1142838
• Log P: 3.1145623
• 摩尔折射率: 113.8682 cm^3
• 极化性: 38.44561 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.83
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4