(1-{1-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 356139
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c(nc(nc2)c2ccccc2)C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-17(12-22-20(23-15)16-5-3-2-4-6-16)13-26-9-7-19(8-10-26)27-14-18(11-21)24-25-27/h2-6,12,14,19H,7-11,13,21H2,1H3
• InChIKey: YMBOGOJTPUVIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{1-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.762965
• LogD (pH = 7.4): -0.25563374
• Log P: 1.4893968
• 摩尔折射率: 128.0002 cm^3
• 极化性: 41.23802 Å^3
• 极化表面积: 85.75 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.15
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5