1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 792373
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H18N6O2S/c1-10-11-4-2-3-5-12(11)21-14(20-10)9-18-16(25)22-13-8-19-17-23(15(13)24)6-7-26-17/h6-8H,2-5,9H2,1H3,(H2,18,22,25)
• InChIKey: GPVVQDLIPDJHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.344908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2257123
• LogD (pH = 7.4): 2.225843
• Log P: 2.2258492
• 摩尔折射率: 98.8949 cm^3
• 极化性: 37.007202 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 3