N-(2,6-dimethoxypyridin-3-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 358244
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)Nc2c(nc(cc2)OC)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-11(2)7-15-19-8-12-9-23(10-14(12)20-15)18(24)21-13-5-6-16(25-3)22-17(13)26-4/h5-6,8,11H,7,9-10H2,1-4H3,(H,21,24)
• InChIKey: LSPHVBHOMFPOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.253511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7319329
• LogD (pH = 7.4): 2.7319512
• Log P: 2.732011
• 摩尔折射率: 98.4978 cm^3
• 极化性: 36.73138 Å^3
• 极化表面积: 89.47 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: 1.46
• LOG S: -3.05
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 5