11-[(cyclopropylmethyl)amino]-4-[2-(3-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 864282
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c12c(ncn(c1=O)CCc1cc(F)ccc1)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: Fc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1CC1
• InChI: InChI=1S/C22H24FN3OS/c23-16-3-1-2-14(10-16)8-9-26-13-25-21-20(22(26)27)18-7-6-17(11-19(18)28-21)24-12-15-4-5-15/h1-3,10,13,15,17,24H,4-9,11-12H2
• InChIKey: XBHSAUIEJGEIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-[2-(3-fluorophenyl)ethyl]-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-[(cyclopropylmethyl)amino]-4-[2-(3-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(cyclopropylmethyl)amino]-3-[2-(3-fluorophenyl)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1302745
• LogD (pH = 7.4): 1.7428699
• Log P: 4.354943
• 摩尔折射率: 111.0661 cm^3
• 极化性: 41.246967 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.54
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6