4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 561185
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(=O)n(cnc1sc1c2CCNC1)C(c1nccc(c1)C)C1CC1
• Canonical SMILES: Cc1ccnc(c1)C(n1cnc2c(c1=O)c1CCNCc1s2)C1CC1
• InChI: InChI=1S/C19H20N4OS/c1-11-4-7-21-14(8-11)17(12-2-3-12)23-10-22-18-16(19(23)24)13-5-6-20-9-15(13)25-18/h4,7-8,10,12,17,20H,2-3,5-6,9H2,1H3
• InChIKey: WWRNALWQNGQQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): 0.09494318
• LogD (pH = 7.4): 1.8353754
• Log P: 2.7197602
• 摩尔折射率: 99.0655 cm^3
• 极化性: 37.00098 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3