N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 375733
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc(cc1N(Cc1nc2c([nH]1)cccc2)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H22N6O/c1-13-11-17(22-18(19-13)24-7-9-25-10-8-24)23(2)12-16-20-14-5-3-4-6-15(14)21-16/h3-6,11H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: SXNPIQZTLMOFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N,6-dimethyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.470498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71963376
• LogD (pH = 7.4): 2.1489546
• Log P: 2.5358343
• 摩尔折射率: 98.3551 cm^3
• 极化性: 37.495716 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 2.85
• LOG S: -4.1
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4