N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 515966
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2nc(ncc2C)N(Cc2n(ccn2)CC)C)cn(nc1)C
• Canonical SMILES: CCn1ccnc1CN(c1ncc(c(n1)c1cnn(c1)C)C)C
• InChI: InChI=1S/C16H21N7/c1-5-23-7-6-17-14(23)11-21(3)16-18-8-12(2)15(20-16)13-9-19-22(4)10-13/h6-10H,5,11H2,1-4H3
• InChIKey: WOTDWSINPVBXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5353073
• LogD (pH = 7.4): 2.053904
• Log P: 2.070576
• 摩尔折射率: 102.3454 cm^3
• 极化性: 34.658592 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5