4-(4-{[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 398663
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(nc2c(n1CC)cccc2)CCNC1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: CCn1c(CCNC2CCN(CC2)c2cc(C)nc(n2)N)nc2c1cccc2
• InChI: InChI=1S/C21H29N7/c1-3-28-18-7-5-4-6-17(18)25-19(28)8-11-23-16-9-12-27(13-10-16)20-14-15(2)24-21(22)26-20/h4-7,14,16,23H,3,8-13H2,1-2H3,(H2,22,24,26)
• InChIKey: CAUJZDRXSRZQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0321853
• LogD (pH = 7.4): -0.75570816
• Log P: 2.2786198
• 摩尔折射率: 114.0535 cm^3
• 极化性: 43.71099 Å^3
• 极化表面积: 84.89 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: 3.04
• LOG S: -3.56
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6