4-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 831548
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(ncn(c1=O)CCCN1Cc3c(C1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCN2Cc3c(C2)cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H22N4OS/c25-20-18-16-6-7-21-10-17(16)26-19(18)22-13-24(20)9-3-8-23-11-14-4-1-2-5-15(14)12-23/h1-2,4-5,13,21H,3,6-12H2
• InChIKey: SNNWWWCPUWZEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-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-[3-(1,3-dihydroisoindol-2-yl)propyl]-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-(1,3-dihydro-2H-isoindol-2-yl)propyl]-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): -2.514429
• LogD (pH = 7.4): 0.8840017
• Log P: 2.1798372
• 摩尔折射率: 106.4552 cm^3
• 极化性: 39.489143 Å^3
• 极化表面积: 47.94 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: 1.54
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4