N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 605813
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c2sccc2ncn1)N1CCC(NCC(c2occc2)N(C)C)CC1
• Canonical SMILES: CN(C(c1ccco1)CNC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C19H25N5OS/c1-23(2)16(17-4-3-10-25-17)12-20-14-5-8-24(9-6-14)19-18-15(7-11-26-18)21-13-22-19/h3-4,7,10-11,13-14,16,20H,5-6,8-9,12H2,1-2H3
• InChIKey: WBHKRPXVXKTYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-(2-furyl)-N~1~,N~1~-dimethyl-N~2~-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Log P: 2.5210016
• 摩尔折射率: 105.2817 cm^3
• 极化性: 41.203945 Å^3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97151214
• LogD (pH = 7.4): 0.58618

Provided by Chembridge

• Log P: 3.23
• LOG S: -3.66
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1