(3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)urea

• ChemBase编号: 757929
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)CCNC(=O)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-26-14-4-2-12(3-5-14)8-16-21-9-13-10-23(11-15(13)22-16)17(24)6-7-20-18(19)25/h2-5,9H,6-8,10-11H2,1H3,(H3,19,20,25)
• InChIKey: OAADWNXZWFZZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)urea
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropylurea
• 别名: N-{3-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.479629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21463816
• LogD (pH = 7.4): 0.21465379
• Log P: 0.21465401
• 摩尔折射率: 95.5577 cm^3
• 极化性: 36.319324 Å^3
• 极化表面积: 110.44 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: -0.6
• LOG S: -2.59
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6