11-methyl-4-[1-(pyridin-3-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 629338
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(ncn(c1=O)C(Cc1cnccc1)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C(Cc1cccnc1)C
• InChI: InChI=1S/C19H21N3OS/c1-12-5-6-15-16(8-12)24-18-17(15)19(23)22(11-21-18)13(2)9-14-4-3-7-20-10-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3
• InChIKey: IEDUBZLQTRUNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-[1-(pyridin-3-yl)propan-2-yl]-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-methyl-4-[1-(pyridin-3-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-3-(1-methyl-2-pyridin-3-ylethyl)-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: 0
• LogD (pH = 5.5): 3.8875582
• LogD (pH = 7.4): 3.9772995
• Log P: 3.9786055
• 摩尔折射率: 97.6602 cm^3
• 极化性: 36.196064 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.2
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3