2-(cyclopropylmethyl)-7-[2-(pyrrolidin-3-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 379023
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1c(C3CNCC3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C22H26N4O2/c27-21-18-8-10-26(13-19(18)24-20(25-21)11-14-5-6-14)22(28)17-4-2-1-3-16(17)15-7-9-23-12-15/h1-4,14-15,23H,5-13H2,(H,24,25,27)
• InChIKey: LIXMIHUOGQYPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[2-(pyrrolidin-3-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[2-(pyrrolidin-3-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[2-(3-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.167425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1575975
• LogD (pH = 7.4): -1.5124294
• Log P: 0.10369966
• 摩尔折射率: 108.7238 cm^3
• 极化性: 41.01314 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.6
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4