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

• ChemBase编号: 371034
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C16H22N4OS/c1-4-17-14-12-11(3)13(22-15(12)19-9-18-14)16(21)20-8-6-5-7-10(20)2/h9-10H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: OBLJKTLRUNCUDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.504688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9265044
• LogD (pH = 7.4): 2.9280407
• Log P: 2.9280603
• 摩尔折射率: 91.5288 cm^3
• 极化性: 33.815975 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: 3.2
• LOG S: -4.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1