4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 828326
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6/c1-12-9-17(23-18(19)20-12)24-8-4-5-13(11-24)10-16-21-14-6-2-3-7-15(14)22-16/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: OICUUZGKHHVJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.517335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17143163
• LogD (pH = 7.4): 1.9501759
• Log P: 2.6790473
• 摩尔折射率: 96.3478 cm^3
• 极化性: 36.735535 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 2.76
• LOG S: -4.4
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3