methyl N-(1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 454407
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)C(NC(=O)OC)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COC(=O)NC(C(=O)N1Cc2c(C1)cnc(n2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N4O4/c1-12(21-19(25)27-3)18(24)23-10-14-9-20-17(22-16(14)11-23)8-13-4-6-15(26-2)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3,(H,21,25)
• InChIKey: LXAJYMVYGDRBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl {2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-methyl-2-oxoethyl}carbamate

理论计算性质

JChem

• Acid pKa: 12.837582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4261503
• LogD (pH = 7.4): 1.4261645
• Log P: 1.4261662
• 摩尔折射率: 98.2991 cm^3
• 极化性: 37.724087 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6