5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 662265
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H28N6/c1-3-9-22-21-23-11-16(12-24-21)13-27-10-5-7-17(14-27)20-25-18-8-4-6-15(2)19(18)26-20/h4,6,8,11-12,17H,3,5,7,9-10,13-14H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: XQHABAQJJTVNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.759632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28203243
• LogD (pH = 7.4): 2.3792913
• Log P: 3.3703806
• 摩尔折射率: 110.712 cm^3
• 极化性: 42.666676 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.55
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6