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

• ChemBase编号: 755264
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(c2nc(ncc2C)N)CC1
• Canonical SMILES: Nc1ncc(c(n1)N1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H22N6/c1-12-11-20-18(19)22-16(12)24-9-7-13(8-10-24)17-21-14-5-3-4-6-15(14)23(17)2/h3-6,11,13H,7-10H2,1-2H3,(H2,19,20,22)
• InChIKey: XQTZTEMILIJGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-methyl-4-[4-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.624737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2858803
• LogD (pH = 7.4): 2.837975
• Log P: 3.0182195
• 摩尔折射率: 97.1961 cm^3
• 极化性: 36.654465 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: 2.85
• LOG S: -4.45
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2