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

• ChemBase编号: 385061
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c(nc(nc2)C)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23N5O/c1-12-6-4-8-17-18(12)24-19(23-17)15-7-5-9-25(11-15)20(26)16-10-21-14(3)22-13(16)2/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,23,24)
• InChIKey: LOCDCHWEOMWWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0587332
• LogD (pH = 7.4): 2.3957431
• Log P: 2.4025764
• 摩尔折射率: 100.8446 cm^3
• 极化性: 39.05609 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: 1.46
• LOG S: -3.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2