2-methyl-6-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 582885
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H21N5O2/c1-11-20-15-6-5-13(8-17(15)22-11)19(26)24-7-3-4-14(10-24)16-9-18(25)23-12(2)21-16/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,20,22)(H,21,23,25)
• InChIKey: MBCQNNOPDMCJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.787285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9662124
• LogD (pH = 7.4): 2.2445061
• Log P: 2.2496939
• 摩尔折射率: 98.0978 cm^3
• 极化性: 37.894028 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.47
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2