2-(cyclopropylmethyl)-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 791524
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(Cc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N6O/c25-18-15-3-5-23(10-13-8-14-9-19-4-6-24(14)22-13)11-16(15)20-17(21-18)7-12-1-2-12/h8,12,19H,1-7,9-11H2,(H,20,21,25)
• InChIKey: RIFSFJFAUFUCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.199741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5983484
• LogD (pH = 7.4): -0.65157825
• Log P: -0.3910421
• 摩尔折射率: 107.1894 cm^3
• 极化性: 36.513306 Å^3
• 极化表面积: 74.55 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.82
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4