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

• ChemBase编号: 384795
• 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)NC1CCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCCC1)c1ccccn1
• InChI: InChI=1S/C19H23N5O/c1-13(25)24-11-9-15-17(12-24)22-19(16-8-4-5-10-20-16)23-18(15)21-14-6-2-3-7-14/h4-5,8,10,14H,2-3,6-7,9,11-12H2,1H3,(H,21,22,23)
• InChIKey: LMRLTZOBMFQRFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.928667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4452078
• LogD (pH = 7.4): 2.446695
• Log P: 2.446714
• 摩尔折射率: 108.1263 cm^3
• 极化性: 37.221844 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3