N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 687371
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1nc(C)nc2c1scc2
• InChI: InChI=1S/C17H23N5O2S/c1-12-18-14-4-11-25-15(14)16(19-12)20-13-2-5-21(6-3-13)17(23)22-7-9-24-10-8-22/h4,11,13H,2-3,5-10H2,1H3,(H,18,19,20)
• InChIKey: FPZHSLXJPIZABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• 别名: 2-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.425497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1515146
• LogD (pH = 7.4): 1.2382283
• Log P: 1.2394547
• 摩尔折射率: 98.089 cm^3
• 极化性: 37.632378 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2