11-methyl-4-[1-(pyrazin-2-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: 505383
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(ncn(c1=O)C(Cc1nccnc1)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C(Cc1cnccn1)C
• InChI: InChI=1S/C18H20N4OS/c1-11-3-4-14-15(7-11)24-17-16(14)18(23)22(10-21-17)12(2)8-13-9-19-5-6-20-13/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: OPRLSHCQACQQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-[1-(pyrazin-2-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-(pyrazin-2-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-pyrazin-2-ylethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7903402
• LogD (pH = 7.4): 2.7907512
• Log P: 2.7907565
• 摩尔折射率: 94.9255 cm^3
• 极化性: 35.31965 Å^3
• 极化表面积: 58.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.69
• 极化表面积: 60.67 Å^2