6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 461751
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(Cc3occc3)CCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-13-20-17-12-23(11-16(17)19(25)21(13)2)18(24)14-5-3-7-22(9-14)10-15-6-4-8-26-15/h4,6,8,14H,3,5,7,9-12H2,1-2H3
• InChIKey: QFVZJZPMHNUOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1001594
• LogD (pH = 7.4): -1.372832
• Log P: -0.13399482
• 摩尔折射率: 98.0535 cm^3
• 极化性: 37.08665 Å^3
• 极化表面积: 69.36 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: 1.03
• LOG S: -2.68
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3