6-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 715596
• 分子式: C19H22N10
• 平均质量: 390.44498
• 单一同位素质量: 390.20289075
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1nc(N2CCC(CC2)c2nnc(n2C2CC2)Cn2cncc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H22N10/c1-2-14(1)29-15(9-27-8-5-20-12-27)25-26-18(29)13-3-6-28(7-4-13)19-16-17(22-10-21-16)23-11-24-19/h5,8,10-14H,1-4,6-7,9H2,(H,21,22,23,24)
• InChIKey: UNJJPUOVPTZNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.935404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.33033004
• LogD (pH = 7.4): 0.17005402
• Log P: 0.31188852
• 摩尔折射率: 109.6344 cm^3
• 极化性: 40.18745 Å^3
• 极化表面积: 106.23 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: 0.47
• LOG S: -2.45
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 5