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

• ChemBase编号: 749684
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c2c(nc(n1)C)CNC2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C19H23N5O2/c1-13-21-17-10-20-9-16(17)19(22-13)24-7-6-23(18(25)12-24)11-14-4-3-5-15(8-14)26-2/h3-5,8,20H,6-7,9-12H2,1-2H3
• InChIKey: DGOWRROBUKSYHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.463917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51848376
• LogD (pH = 7.4): 1.0774662
• Log P: 1.383897
• 摩尔折射率: 100.1762 cm^3
• 极化性: 37.71633 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.62
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4