N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 523168
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2nc(ncc2C)NCCc2nc3c([nH]2)cc(cc3)OC)cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C19H21N7O/c1-12-9-21-19(25-18(12)13-10-22-26(2)11-13)20-7-6-17-23-15-5-4-14(27-3)8-16(15)24-17/h4-5,8-11H,6-7H2,1-3H3,(H,23,24)(H,20,21,25)
• InChIKey: AQFDZLXFCWQYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.370488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5364547
• LogD (pH = 7.4): 2.3038385
• Log P: 2.338896
• 摩尔折射率: 115.5836 cm^3
• 极化性: 41.005722 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6