11-[(cyclopropylmethyl)amino]-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 711588
• 分子式: C22H22F3N3OS
• 平均质量: 433.4897896
• 单一同位素质量: 433.143568
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCC1CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3OS/c23-22(24,25)15-3-1-2-14(8-15)11-28-12-27-20-19(21(28)29)17-7-6-16(9-18(17)30-20)26-10-13-4-5-13/h1-3,8,12-13,16,26H,4-7,9-11H2
• InChIKey: JMNDODPLJUESJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-{[3-(trifluoromethyl)phenyl]methyl}-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-{[3-(trifluoromethyl)phenyl]methyl}-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-[3-(trifluoromethyl)benzyl]-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): 1.5768785
• LogD (pH = 7.4): 2.1899054
• Log P: 4.8014283
• 摩尔折射率: 112.0684 cm^3
• 极化性: 40.80743 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: 3.61
• LOG S: -6.11
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5