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

• ChemBase编号: 734871
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc2c(n1C)cccc2)C1CN(c2nc(nc(c2)N)C)CCC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6/c1-12-20-16(19)10-17(21-12)24-9-5-6-13(11-24)18-22-14-7-3-4-8-15(14)23(18)2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21)
• InChIKey: XRPOKJCYOIILNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51601744
• LogD (pH = 7.4): 2.407396
• Log P: 3.3632236
• 摩尔折射率: 96.9928 cm^3
• 极化性: 36.650475 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.71
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2