2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 791584
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2c(nc(nc2)C(C)C)C)CCC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)19-22-11-16(14(3)23-19)21(27)26-10-6-7-15(12-26)20-24-17-8-4-5-9-18(17)25-20/h4-5,8-9,11,13,15H,6-7,10,12H2,1-3H3,(H,24,25)
• InChIKey: FEOXEJINPWSMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.888809
• LogD (pH = 7.4): 3.0851414
• Log P: 3.0884008
• 摩尔折射率: 105.0048 cm^3
• 极化性: 40.977005 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3