3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 578994
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1n(ccn1)C)CCO)C)ncn2
• Canonical SMILES: OCCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1nccn1C
• InChI: InChI=1S/C17H23N7O2/c1-12-14(13(2)24-17(21-12)19-11-20-24)4-5-16(26)23(8-9-25)10-15-18-6-7-22(15)3/h6-7,11,25H,4-5,8-10H2,1-3H3
• InChIKey: IFUIQFJSDJGQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0697504
• LogD (pH = 7.4): -0.5387153
• Log P: -0.52104586
• 摩尔折射率: 108.9537 cm^3
• 极化性: 36.149723 Å^3
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 7