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

• ChemBase编号: 481040
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCC1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H25N9/c1-25-14(10-26-6-2-3-7-26)23-24-17(25)13-4-8-27(9-5-13)18-15-16(20-11-19-15)21-12-22-18/h11-13H,2-10H2,1H3,(H,19,20,21,22)
• InChIKey: XRLZBCMZDOAMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3413036
• LogD (pH = 7.4): 0.05214534
• Log P: 0.36383906
• 摩尔折射率: 106.0428 cm^3
• 极化性: 39.04656 Å^3
• 极化表面积: 91.65 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: 1.46
• LOG S: -2.12
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4