N2-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 472081
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCNc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCNc1ncccc1C)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-13-3-2-7-20-17(13)21-8-9-22-18-15-6-10-25(19(26)14-4-5-14)11-16(15)23-12-24-18/h2-3,7,12,14H,4-6,8-11H2,1H3,(H,20,21)(H,22,23,24)
• InChIKey: HLKDYTWDLMAANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.111776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07496553
• LogD (pH = 7.4): 1.1803495
• Log P: 1.3511243
• 摩尔折射率: 103.7107 cm^3
• 极化性: 37.604317 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6