6-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 397736
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12c(=O)n(c(nc1CN(C(=O)[C@@H]1[C@@H](c3c(nc([nH]3)CC)C)CN(C1)C)C2)C)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H28N6O2/c1-6-17-21-11(2)18(23-17)13-7-24(4)8-14(13)20(28)26-9-15-16(10-26)22-12(3)25(5)19(15)27/h13-14H,6-10H2,1-5H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: HAMHVDHTWJRSDA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.282054
• LogD (pH = 7.4): -2.9084175
• Log P: -1.2223554
• 摩尔折射率: 107.5622 cm^3
• 极化性: 40.56092 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.19
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3