8-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 621655
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12c(n(c(n1)N1CC(c3n(CC4CC4)ccn3)CCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N7O2/c1-23-14-16(24(2)19(28)22-17(14)27)21-18(23)26-8-3-4-13(11-26)15-20-7-9-25(15)10-12-5-6-12/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H,22,27,28)
• InChIKey: BCRRKNLUXZXDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.492715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5296715
• LogD (pH = 7.4): 1.3425016
• Log P: 1.4574299
• 摩尔折射率: 104.7128 cm^3
• 极化性: 38.483963 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.51
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 4