N,N-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrazin-2-amine

• ChemBase编号: 365152
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H24N6/c1-13-6-4-8-15-16(13)23-17(22-15)14-7-5-11-25(12-14)19-18(24(2)3)20-9-10-21-19/h4,6,8-10,14H,5,7,11-12H2,1-3H3,(H,22,23)
• InChIKey: KPFYUPCZMLFBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrazin-2-amine
• 别名: N,N-dimethyl-3-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 12.756188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.580556
• LogD (pH = 7.4): 3.2652528
• Log P: 3.2912576
• 摩尔折射率: 101.263 cm^3
• 极化性: 38.581356 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.53
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3