(1-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 724078
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: n1n(cc(n1)CN)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C16H21N9/c1-12-8-20-25(9-12)16-6-15(18-11-19-16)23-4-2-14(3-5-23)24-10-13(7-17)21-22-24/h6,8-11,14H,2-5,7,17H2,1H3
• InChIKey: OGWBVWVJTHUVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9517528
• LogD (pH = 7.4): 0.10346813
• Log P: 1.0100412
• 摩尔折射率: 107.9134 cm^3
• 极化性: 35.16247 Å^3
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.09
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4