11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 748041
• 分子式: C25H24N4OS
• 平均质量: 428.54926
• 单一同位素质量: 428.16708241
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NC1Cc2c(C1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C25H24N4OS/c30-25-23-21-9-8-18(28-20-11-16-5-1-2-6-17(16)12-20)13-22(21)31-24(23)27-15-29(25)14-19-7-3-4-10-26-19/h1-7,10,15,18,20,28H,8-9,11-14H2
• InChIKey: CIFBOGCELHPAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(2,3-dihydro-1H-inden-2-ylamino)-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(2,3-dihydro-1H-inden-2-ylamino)-3-(2-pyridinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[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): 0.89567435
• LogD (pH = 7.4): 1.5745806
• Log P: 4.119592
• 摩尔折射率: 123.821 cm^3
• 极化性: 46.425583 Å^3
• 极化表面积: 57.59 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: 2.08
• LOG S: -5.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4