5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 539420
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1C[C@H]([C@](CC1)(O)C)C)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CC[C@]([C@@H](C2)C)(C)O)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C17H22N4O4/c1-9-8-21(6-5-17(9,3)25)15(23)11-7-10(2)18-13-12(11)14(22)19-16(24)20(13)4/h7,9,25H,5-6,8H2,1-4H3,(H,19,22,24)/t9-,17+/m1/s1
• InChIKey: MZTKNAQFVZHNBC-XLFHBGCDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.95647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5050338
• LogD (pH = 7.4): -0.51663613
• Log P: -0.5048788
• 摩尔折射率: 91.2908 cm^3
• 极化性: 33.915024 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.43
• LOG S: -0.96
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 1