3-({2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 367275
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2Cc3c(c(ncn3)N(C)C)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-19(2)16-13-4-6-21(8-14(13)17-11-18-16)15(22)9-20(3)12-5-7-25(23,24)10-12/h11-12H,4-10H2,1-3H3
• InChIKey: VGSRYGOTMGOSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 7-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]acetyl}-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5909945
• LogD (pH = 7.4): -1.2918086
• Log P: -1.2865295
• 摩尔折射率: 97.0457 cm^3
• 极化性: 37.28381 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4