(2,2-dimethyl-3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 443127
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(CC(CN(C)C)(C)C)ccn1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: CN(CC(Cn1ccnc1c1cnc(nc1)N1CCOCC1)(C)C)C
• InChI: InChI=1S/C18H28N6O/c1-18(2,13-22(3)4)14-24-6-5-19-16(24)15-11-20-17(21-12-15)23-7-9-25-10-8-23/h5-6,11-12H,7-10,13-14H2,1-4H3
• InChIKey: PPURRARAMWKQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (2,2-dimethyl-3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[2-(2-morpholin-4-ylpyrimidin-5-yl)-1H-imidazol-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.046512
• LogD (pH = 7.4): -0.4825903
• Log P: 1.7983205
• 摩尔折射率: 110.7683 cm^3
• 极化性: 38.427486 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.92
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6