N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 552617
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nc2c(s1)cccc2)C)c1ccncc1
• InChI: InChI=1S/C19H15N5O2S/c1-24(11-16-22-14-4-2-3-5-15(14)27-16)19(26)13-10-21-17(23-18(13)25)12-6-8-20-9-7-12/h2-10H,11H2,1H3,(H,21,23,25)
• InChIKey: NAOYWOQSYUCDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.770321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3936634
• LogD (pH = 7.4): 3.3951797
• Log P: 3.3953815
• 摩尔折射率: 112.153 cm^3
• 极化性: 39.936718 Å^3
• 极化表面积: 92.1 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: 1
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4