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

• ChemBase编号: 377608
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H22N6O/c1-3-21-18-8-9-22-20(25-18)26-12-15-11-23-19(24-17(15)13-26)10-14-4-6-16(27-2)7-5-14/h4-9,11H,3,10,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: HOQQHLUPSWHABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0700657
• LogD (pH = 7.4): 3.0752554
• Log P: 3.1959023
• 摩尔折射率: 107.4716 cm^3
• 极化性: 39.12202 Å^3
• 极化表面积: 76.06 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: 1
• Log P: 3.29
• LOG S: -4.65
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6