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

• ChemBase编号: 604578
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(nc(nc1c1cc(ccc1)C)N)C(N(C2)Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C21H24N6O/c1-13-5-4-6-16(7-13)20-17-11-27(14(2)19(17)25-21(22)26-20)10-15-8-23-18(12-28-3)24-9-15/h4-9,14H,10-12H2,1-3H3,(H2,22,25,26)
• InChIKey: KFRSOUZARNCLDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.342443
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4849997
• LogD (pH = 7.4): 2.8338783
• Log P: 2.8407614
• 摩尔折射率: 110.5978 cm^3
• 极化性: 42.731846 Å^3
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.25
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 5