1-(4-{[2-(4-methylphenyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 743735
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C23H25N5O/c1-16-6-8-18(9-7-16)10-13-25-22-19-11-14-28(17(2)29)15-21(19)26-23(27-22)20-5-3-4-12-24-20/h3-9,12H,10-11,13-15H2,1-2H3,(H,25,26,27)
• InChIKey: RUTWSGMXGZVKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-methylphenyl)ethyl]amino}-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-(4-methylphenyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(4-methylphenyl)ethyl]-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.56
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6688101
• LogD (pH = 7.4): 3.6703792
• Log P: 3.6703992
• 摩尔折射率: 126.1219 cm^3
• 极化性: 43.71525 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5