2-amino-7-[2-(pyrrolidin-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 675604
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(N3CCCC3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H21N5O2/c19-18-20-14-11-23(10-7-12(14)16(24)21-18)17(25)13-5-1-2-6-15(13)22-8-3-4-9-22/h1-2,5-6H,3-4,7-11H2,(H3,19,20,21,24)
• InChIKey: AQJDSSKFGIAOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(pyrrolidin-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(pyrrolidin-1-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-(2-pyrrolidin-1-ylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5824007
• LogD (pH = 7.4): 0.58725506
• Log P: 0.59537417
• 摩尔折射率: 96.7749 cm^3
• 极化性: 35.22705 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.15
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2