2,3-dimethyl-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 367240
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C(N1CCCC1)c1cnccc1)C2)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-21-16-12-24(11-15(16)18(25)22(13)2)19(26)17(23-8-3-4-9-23)14-6-5-7-20-10-14/h5-7,10,17H,3-4,8-9,11-12H2,1-2H3
• InChIKey: ZBFLRNWUELWELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[3-pyridinyl(1-pyrrolidinyl)acetyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4742458
• LogD (pH = 7.4): -0.8642132
• Log P: -0.5451949
• 摩尔折射率: 98.6487 cm^3
• 极化性: 37.461754 Å^3
• 极化表面积: 69.11 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.99
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3