5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 495282
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H29N7O/c1-25-14-23-24-18(25)9-15-4-6-26(7-5-15)13-16-10-20-19(21-11-16)22-12-17-3-2-8-27-17/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: RCYAWCJBRDOLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.090005
• LogD (pH = 7.4): -0.33815223
• Log P: 0.28740817
• 摩尔折射率: 108.5392 cm^3
• 极化性: 39.762005 Å^3
• 极化表面积: 80.99 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: 0.32
• LOG S: -2.48
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7