2,3-dimethyl-6-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 783912
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1nnn(c1)CCC1NCCCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H25N7O2/c1-12-20-15-10-24(9-14(15)17(26)23(12)2)18(27)16-11-25(22-21-16)8-6-13-5-3-4-7-19-13/h11,13,19H,3-10H2,1-2H3
• InChIKey: VXWQWSWIKJBNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9015899
• LogD (pH = 7.4): -3.4859505
• Log P: -0.66854936
• 摩尔折射率: 112.4386 cm^3
• 极化性: 37.74419 Å^3
• 极化表面积: 95.72 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.2
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4