6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(methylamino)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 630891
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)C)NC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(C)nc(n1)NC)C1CCCC1
• InChI: InChI=1S/C20H26N6O2/c1-12-8-17(25-20(21-2)23-12)22-10-13-9-15-16(24-18(13)28-3)11-26(19(15)27)14-6-4-5-7-14/h8-9,14H,4-7,10-11H2,1-3H3,(H2,21,22,23,25)
• InChIKey: CXWZZTDLBNJYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(methylamino)pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(methylamino)pyrimidin-4-yl]amino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-2-methoxy-3-({[6-methyl-2-(methylamino)pyrimidin-4-yl]amino}methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.997195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0037198467
• LogD (pH = 7.4): 1.1828862
• Log P: 1.8288859
• 摩尔折射率: 110.5107 cm^3
• 极化性: 39.92531 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.92
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6