4-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2,3-thiadiazole

• ChemBase编号: 395528
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)c(nns1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H20N6OS/c1-10-14(24-20-19-10)16(23)22-8-5-12-13(9-22)17-11(2)18-15(12)21-6-3-4-7-21/h3-9H2,1-2H3
• InChIKey: RFLPPYUTEJFAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4436028
• LogD (pH = 7.4): 1.616086
• Log P: 1.6188014
• 摩尔折射率: 94.5752 cm^3
• 极化性: 34.083637 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.1
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2