6-cyclopropyl-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 635445
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(c1cc(C2CC2)ncn1)C
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H21N5/c1-11-6-15-16(7-12(11)2)22-17(21-15)9-23(3)18-8-14(13-4-5-13)19-10-20-18/h6-8,10,13H,4-5,9H2,1-3H3,(H,21,22)
• InChIKey: MOZXMGILRKTCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9504795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1066978
• LogD (pH = 7.4): 3.7607367
• Log P: 3.7741437
• 摩尔折射率: 92.3876 cm^3
• 极化性: 35.523148 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.54
• LOG S: -4.18
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4