4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 366987
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(ncn(c1=O)CC(c1occc1)N(CC)CC)sc1c2CCNC1
• Canonical SMILES: CCN(C(c1ccco1)Cn1cnc2c(c1=O)c1CCNCc1s2)CC
• InChI: InChI=1S/C19H24N4O2S/c1-3-22(4-2)14(15-6-5-9-25-15)11-23-12-21-18-17(19(23)24)13-7-8-20-10-16(13)26-18/h5-6,9,12,14,20H,3-4,7-8,10-11H2,1-2H3
• InChIKey: RVVXHKSLDMZUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(diethylamino)-2-(2-furyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.980498
• LogD (pH = 7.4): 0.5183063
• Log P: 2.2022798
• 摩尔折射率: 104.5935 cm^3
• 极化性: 38.949535 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6