N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 592914
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCC2ON=C(C2)CC)CC1
• Canonical SMILES: CCC1=NOC(C1)CNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H25N5OS/c1-3-13-10-15(24-22-13)11-19-14-4-7-23(8-5-14)17-16-6-9-25-18(16)21-12(2)20-17/h6,9,14-15,19H,3-5,7-8,10-11H2,1-2H3
• InChIKey: DYBMVWBZFPTLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07648431
• LogD (pH = 7.4): 1.4791933
• Log P: 3.4368298
• 摩尔折射率: 100.5051 cm^3
• 极化性: 38.705223 Å^3
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 5