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

• ChemBase编号: 513080
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(c1nc(c2cnccc2)ccn1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H20N6O/c1-26(20-22-10-7-16(25-20)14-4-3-9-21-13-14)11-8-19-23-17-6-5-15(27-2)12-18(17)24-19/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,24)
• InChIKey: BNKSTSQHNRNYRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.760944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8778753
• LogD (pH = 7.4): 2.7640948
• Log P: 2.8152077
• 摩尔折射率: 103.7169 cm^3
• 极化性: 41.63429 Å^3
• 极化表面积: 79.82 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: 1
• Log P: 3.69
• LOG S: -4.45
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6