5-{[1-(hydroxymethyl)cyclobutyl]methyl}-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 617369
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc2c(c1=O)sc1c2ccc(n1)C
• InChI: InChI=1S/C16H17N3O2S/c1-10-3-4-11-12-13(22-14(11)18-10)15(21)19(9-17-12)7-16(8-20)5-2-6-16/h3-4,9,20H,2,5-8H2,1H3
• InChIKey: DMOICQMUCXYODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(hydroxymethyl)cyclobutyl]methyl}-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-{[1-(hydroxymethyl)cyclobutyl]methyl}-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.0697565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5602775
• LogD (pH = 7.4): 1.5604157
• Log P: 1.5604175
• 摩尔折射率: 86.0233 cm^3
• 极化性: 32.343163 Å^3
• 极化表面积: 65.79 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: 1.51
• LOG S: -2.79
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3