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

• ChemBase编号: 646196
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)NC(c1nc(cs1)C)C)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2scc(n2)C)C)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C16H17N5O3S/c1-7-5-10(11-12(17-7)21(4)16(24)20-14(11)23)13(22)19-9(3)15-18-8(2)6-25-15/h5-6,9H,1-4H3,(H,19,22)(H,20,23,24)
• InChIKey: RRBNFNVZDNVMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34976974
• LogD (pH = 7.4): 0.33833906
• Log P: 0.35005203
• 摩尔折射率: 91.8486 cm^3
• 极化性: 33.98682 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.48
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 3