3-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3H-imidazo[4,5-b]pyridine

• ChemBase编号: 611879
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc2c(c1)ncn2C)C
• InChI: InChI=1S/C18H20N6O/c1-11(2)4-16-19-7-13-8-24(9-15(13)22-16)18(25)12-5-14-17(20-6-12)23(3)10-21-14/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: RWHCWSMHHSYVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-3H-imidazo[4,5-b]pyridine
• IUPAC传统名: 3-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]imidazo[4,5-b]pyridine
• 别名: 6-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.475078
• LogD (pH = 7.4): 1.475583
• Log P: 1.4755894
• 摩尔折射率: 94.2429 cm^3
• 极化性: 35.736977 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3