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

• ChemBase编号: 383247
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(ncnc2)C)CC1
• Canonical SMILES: O=C(c1cncnc1C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O/c1-12-4-3-5-16-17(12)23-18(22-16)14-6-8-24(9-7-14)19(25)15-10-20-11-21-13(15)2/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,23)
• InChIKey: FFHHSMGRFANFLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3160759
• LogD (pH = 7.4): 1.6643214
• Log P: 1.6715446
• 摩尔折射率: 96.3742 cm^3
• 极化性: 37.2906 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2