4-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 670157
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(ncn(c1=O)Cc1cc(CN3CCCC3)ccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H24N4OS/c26-21-19-17-6-7-22-11-18(17)27-20(19)23-14-25(21)13-16-5-3-4-15(10-16)12-24-8-1-2-9-24/h3-5,10,14,22H,1-2,6-9,11-13H2
• InChIKey: AWOZOVVVIDAPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-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-(pyrrolidin-1-ylmethyl)phenyl]methyl}-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-(pyrrolidin-1-ylmethyl)benzyl]-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): -3.2295852
• LogD (pH = 7.4): -0.055686373
• Log P: 2.6971998
• 摩尔折射率: 111.0998 cm^3
• 极化性: 41.32946 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: 2.0
• LOG S: -3.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4