14-[4-(propan-2-yl)-1,3-thiazol-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 364353
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12C(c3nc(cs3)C(C)C)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1scc(n1)C(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C17H18N4OS/c1-10(2)13-9-23-17(20-13)11-7-15(22)18-8-12-16(11)21-6-4-3-5-14(21)19-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)
• InChIKey: VEAVDTVESGQUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(propan-2-yl)-1,3-thiazol-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(4-isopropyl-1,3-thiazol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-isopropyl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.747381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2439384
• LogD (pH = 7.4): 1.5806086
• Log P: 1.587386
• 摩尔折射率: 89.57 cm^3
• 极化性: 33.95025 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.6
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2