N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 593581
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNc1nc(nc(c1C)C)C
• Canonical SMILES: Cc1nc(NCCc2[nH]c3c(n2)cc(c(c3)C)C)c(c(n1)C)C
• InChI: InChI=1S/C18H23N5/c1-10-8-15-16(9-11(10)2)23-17(22-15)6-7-19-18-12(3)13(4)20-14(5)21-18/h8-9H,6-7H2,1-5H3,(H,22,23)(H,19,20,21)
• InChIKey: GRUYVTAKLJYVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.909603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4339008
• LogD (pH = 7.4): 3.6557891
• Log P: 3.8473504
• 摩尔折射率: 95.1186 cm^3
• 极化性: 36.024036 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.66
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4