6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 782794
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12c(nc(nc1c1ccncc1)N)C(N(C2)Cc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CN2Cc3c(C2C)nc(nc3c2ccncc2)N)cc2c1OCO2
• InChI: InChI=1S/C21H21N5O3/c1-12-18-15(19(25-21(22)24-18)14-3-5-23-6-4-14)10-26(12)9-13-7-16(27-2)20-17(8-13)28-11-29-20/h3-8,12H,9-11H2,1-2H3,(H2,22,24,25)
• InChIKey: IMSYFSXEGWAITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-methyl-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.331799
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.845965
• LogD (pH = 7.4): 2.2397244
• Log P: 2.2478943
• 摩尔折射率: 107.8877 cm^3
• 极化性: 42.46048 Å^3
• 极化表面积: 95.62 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: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.68
• 极化表面积: 95.62 Å^2
• 可自由旋转的化学键: 4