N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 396647
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(cc(nc1N)N(Cc1nc2c([nH]1)cccc2)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H21N7O/c1-23(11-14-19-12-4-2-3-5-13(12)20-14)15-10-16(22-17(18)21-15)24-6-8-25-9-7-24/h2-5,10H,6-9,11H2,1H3,(H,19,20)(H2,18,21,22)
• InChIKey: HOYIGNRDJLYCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1H-1,3-benzodiazol-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(1H-benzimidazol-2-ylmethyl)-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.470451
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8263046
• LogD (pH = 7.4): 2.074501
• Log P: 2.1699955
• 摩尔折射率: 98.7775 cm^3
• 极化性: 36.867966 Å^3
• 极化表面积: 96.19 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 4