1-[3-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 434426
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCCn2c(=O)cccc2C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCn1c(C)cccc1=O)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-14-4-2-5-18(26)25(14)10-3-9-21-19-16-8-11-24(20(27)15-6-7-15)12-17(16)22-13-23-19/h2,4-5,13,15H,3,6-12H2,1H3,(H,21,22,23)
• InChIKey: NXFLMKWZINQKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methylpyridin-2-one
• 别名: 1-(3-{[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.480387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4935816
• LogD (pH = 7.4): 0.5171551
• Log P: 0.51746434
• 摩尔折射率: 107.8876 cm^3
• 极化性: 38.89755 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6