N-(2,3-dihydro-1H-inden-2-yl)-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase编号: 619581
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)NC1Cc3c(C1)cccc3)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)NC2Cc3c(C2)cccc3)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C19H18N4O3/c1-10-7-14(15-16(20-10)23(2)19(26)22-18(15)25)17(24)21-13-8-11-5-3-4-6-12(11)9-13/h3-7,13H,8-9H2,1-2H3,(H,21,24)(H,22,25,26)
• InChIKey: JGTAWLVLIDRRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1,7-dimethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.958721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3061206
• LogD (pH = 7.4): 1.294578
• Log P: 1.3062751
• 摩尔折射率: 95.9626 cm^3
• 极化性: 35.44802 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 2