7-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 656978
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@@H](N)CSCC)CC2)N(C)C
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)N
• InChI: InChI=1S/C14H23N5O2S/c1-4-22-8-10(15)13(21)19-6-5-9-11(7-19)16-14(18(2)3)17-12(9)20/h10H,4-8,15H2,1-3H3,(H,16,17,20)/t10-/m0/s1
• InChIKey: ZUAWNHICSMMAER-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2R)-2-amino-3-(ethylsulfanyl)propanoyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(S-ethyl-L-cysteinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.052258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3601024
• LogD (pH = 7.4): -1.6425524
• Log P: -1.1923316
• 摩尔折射率: 89.2328 cm^3
• 极化性: 33.720604 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.28
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5