6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 775184
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1ccc(OCC(CN(C)C)O)cc1)C)C
• Canonical SMILES: CN(CC(COc1ccc(cc1)CN1Cc2c(C1)c(=O)n(c(n2)C)C)O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-21-19-12-24(11-18(19)20(26)23(14)4)9-15-5-7-17(8-6-15)27-13-16(25)10-22(2)3/h5-8,16,25H,9-13H2,1-4H3
• InChIKey: CMHUXPQZBZUURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{4-[3-(dimethylamino)-2-hydroxypropoxy]benzyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.080269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7577727
• LogD (pH = 7.4): -1.1868689
• Log P: 0.16696922
• 摩尔折射率: 106.2639 cm^3
• 极化性: 40.694187 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7