5-methyl-4-[3-(morpholin-4-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 666614
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c12c(c(sc1ncnc2N1CC(N2CCOCC2)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCC(C1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O3S/c1-10-12-14(17-9-18-15(12)24-13(10)16(21)22)20-3-2-11(8-20)19-4-6-23-7-5-19/h9,11H,2-8H2,1H3,(H,21,22)
• InChIKey: CVTQUHXCBUTSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[3-(morpholin-4-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-[3-(morpholin-4-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2306082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6596282
• LogD (pH = 7.4): -1.1007733
• Log P: -0.65411335
• 摩尔折射率: 92.4988 cm^3
• 极化性: 34.861557 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3