6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 521345
• 分子式: C18H23N7O2S
• 平均质量: 401.48592
• 单一同位素质量: 401.16339401
• SMILES: c1(C(=O)N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)c(nns1)CC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1snnc1CC
• InChI: InChI=1S/C18H23N7O2S/c1-3-12-15(28-23-22-12)17(27)25-9-6-13-11(10-25)14(21-18(19-2)20-13)16(26)24-7-4-5-8-24/h3-10H2,1-2H3,(H,19,20,21)
• InChIKey: FAMMABAKXGQVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9361798
• LogD (pH = 7.4): 0.9362001
• Log P: 0.9362004
• 摩尔折射率: 108.4196 cm^3
• 极化性: 38.90572 Å^3
• 极化表面积: 104.21 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: 1
• Log P: -1.46
• LOG S: -2.19
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4