4-[(4-oxo-3,4-dihydrophthalazin-1-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: 668030
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c12c(ncn(c1=O)Cc1n[nH]c(=O)c3c1cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C18H15N5O2S/c24-16-11-4-2-1-3-10(11)13(21-22-16)8-23-9-20-17-15(18(23)25)12-5-6-19-7-14(12)26-17/h1-4,9,19H,5-8H2,(H,22,24)
• InChIKey: SOTRITQACVLWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-oxo-3,4-dihydrophthalazin-1-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-[(4-oxo-3H-phthalazin-1-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-[(4-oxo-3,4-dihydrophthalazin-1-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

• Acid pKa: 11.033862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4496104
• LogD (pH = 7.4): 0.27685168
• Log P: 1.1618956
• 摩尔折射率: 99.8407 cm^3
• 极化性: 36.055927 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 2