6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 508562
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)CCCc1n(c2c(n1)cccn2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2Cc3c(C2)nc([nH]c3=O)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H26N6O3/c1-13(12-30-3)27-18(25-16-6-5-9-22-20(16)27)7-4-8-19(28)26-10-15-17(11-26)23-14(2)24-21(15)29/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,23,24,29)
• InChIKey: GMWUQJGBRBJKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16680917
• LogD (pH = 7.4): -0.17272241
• Log P: -0.16651288
• 摩尔折射率: 110.9955 cm^3
• 极化性: 42.799236 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.98
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7