1-(2-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 481018
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c2c([nH]c1CCNc1nc(c(cn1)C(=O)C)C)ccc(c2C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H21N5O/c1-10-5-6-15-17(11(10)2)23-16(22-15)7-8-19-18-20-9-14(13(4)24)12(3)21-18/h5-6,9H,7-8H2,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: KRQLOHKTZDNJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.170415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1669068
• LogD (pH = 7.4): 2.1488214
• Log P: 2.2380705
• 摩尔折射率: 95.4883 cm^3
• 极化性: 36.221004 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.63
• LOG S: -4.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5