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

• ChemBase编号: 676506
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H25N9O/c1-25-14(10-26-6-8-28-9-7-26)23-24-17(25)13-2-4-27(5-3-13)18-15-16(20-11-19-15)21-12-22-18/h11-13H,2-10H2,1H3,(H,19,20,21,22)
• InChIKey: DJMMNHYTFBQJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8417
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.44893363
• LogD (pH = 7.4): -0.2675062
• Log P: -0.26045886
• 摩尔折射率: 107.5763 cm^3
• 极化性: 39.760735 Å^3
• 极化表面积: 100.88 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.59
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4