1-(2-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 435632
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(N(Cc2n(cnn2)C)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(Cc1nncn1C)C
• InChI: InChI=1S/C14H21N7O/c1-19(9-13-18-16-10-20(13)2)14-15-6-3-12(17-14)21-7-4-11(22)5-8-21/h3,6,10-11,22H,4-5,7-9H2,1-2H3
• InChIKey: BXGBQYJNGDCOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3412715
• LogD (pH = 7.4): -0.31064868
• Log P: -0.20047973
• 摩尔折射率: 87.5706 cm^3
• 极化性: 30.932007 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.87
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4