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

• ChemBase编号: 468565
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12c(ncn(c1=O)C(CCc1occc1)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)CCc1ccco1
• InChI: InChI=1S/C17H19N3O2S/c1-11(4-5-12-3-2-8-22-12)20-10-19-16-15(17(20)21)13-6-7-18-9-14(13)23-16/h2-3,8,10-11,18H,4-7,9H2,1H3
• InChIKey: JCXDKAJTSIIANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-yl)butan-2-yl]-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-[4-(furan-2-yl)butan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(2-furyl)-1-methylpropyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20802908
• LogD (pH = 7.4): 1.518526
• Log P: 2.4041498
• 摩尔折射率: 91.3358 cm^3
• 极化性: 33.751938 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.08
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4