1-[4-(2-methylpyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 501182
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H23N5O/c1-13-6-5-10-24(13)19-15-8-11-23(14(2)25)12-17(15)21-18(22-19)16-7-3-4-9-20-16/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3
• InChIKey: QTTYVGPIBNNKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methylpyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(2-methylpyrrolidin-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.600637
• LogD (pH = 7.4): 2.6017964
• Log P: 2.6018112
• 摩尔折射率: 107.9077 cm^3
• 极化性: 37.221375 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2