N-cyclopropyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 776554
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)N1CCCC1
• InChI: InChI=1S/C15H18N4OS/c1-9-11-13(18-10-4-5-10)16-8-17-14(11)21-12(9)15(20)19-6-2-3-7-19/h8,10H,2-7H2,1H3,(H,16,17,18)
• InChIKey: VDBVFKLOICQJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-cyclopropyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-cyclopropyl-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.399364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.174217
• LogD (pH = 7.4): 2.175655
• Log P: 2.1756732
• 摩尔折射率: 84.9716 cm^3
• 极化性: 31.258455 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3