methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 357101
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c([nH]c2c1cccc2C)CN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H23N5/c1-12(2)18-19-8-14(9-20-18)10-23(4)11-16-21-15-7-5-6-13(3)17(15)22-16/h5-9,12H,10-11H2,1-4H3,(H,21,22)
• InChIKey: XQKLZQYFIROOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(2-isopropylpyrimidin-5-yl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.499197
• LogD (pH = 7.4): 3.3540487
• Log P: 3.390853
• 摩尔折射率: 92.9821 cm^3
• 极化性: 36.74488 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.66
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5