2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 445052
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCC(CC2)c2ccncc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H19N5O2S/c1-12-22-16(11-27-12)17-21-10-15(18(25)23-17)19(26)24-8-4-14(5-9-24)13-2-6-20-7-3-13/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,21,23,25)
• InChIKey: IXSQBJODEPGWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.585196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7336354
• LogD (pH = 7.4): 2.8477151
• Log P: 2.8497488
• 摩尔折射率: 113.2054 cm^3
• 极化性: 39.0209 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.08
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3