N6-cyclopropyl-N4-methyl-N4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 593240
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nc2c(n1C)cccc2)CN(c1nc(nc(c1)NC1CC1)N)C
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H21N7/c1-23(10-16-20-12-5-3-4-6-13(12)24(16)2)15-9-14(19-11-7-8-11)21-17(18)22-15/h3-6,9,11H,7-8,10H2,1-2H3,(H3,18,19,21,22)
• InChIKey: HADSDJMNRXYSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.045557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0002043
• LogD (pH = 7.4): 2.3095589
• Log P: 2.442471
• 摩尔折射率: 97.5761 cm^3
• 极化性: 36.096767 Å^3
• 极化表面积: 84.89 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.08
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5