4-{[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 736288
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(c(sc1ncnc2NC(CN1CCCC1)C(C)(C)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NC(C(C)(C)C)CN1CCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-11-13-15(19-10-20-16(13)25-14(11)17(23)24)21-12(18(2,3)4)9-22-7-5-6-8-22/h10,12H,5-9H2,1-4H3,(H,23,24)(H,19,20,21)
• InChIKey: FFBNGCMQNPZEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2643256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0373873
• LogD (pH = 7.4): 1.0377692
• Log P: 1.0388474
• 摩尔折射率: 101.9764 cm^3
• 极化性: 38.52807 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6