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

• ChemBase编号: 742073
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)Oc2ccccc2C)c2c(n1)CNC2
• InChI: InChI=1S/C19H24N4O/c1-13-5-3-4-6-18(13)24-15-7-9-23(10-8-15)19-16-11-20-12-17(16)21-14(2)22-19/h3-6,15,20H,7-12H2,1-2H3
• InChIKey: FFRYOUYVYGPPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(2-methylphenoxy)piperidine
• 别名: 2-methyl-4-[4-(2-methylphenoxy)-1-piperidinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0496538
• LogD (pH = 7.4): 2.6474984
• Log P: 2.9559712
• 摩尔折射率: 96.3946 cm^3
• 极化性: 36.42888 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.1
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3