3-tert-butyl-1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea

• ChemBase编号: 512692
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)23-17(24)22-15-8-4-7-14-13(15)11-20-16(21-14)12-6-5-9-19-10-12/h5-6,9-11,15H,4,7-8H2,1-3H3,(H2,22,23,24)
• InChIKey: FLVOMEDYTZUYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• IUPAC传统名: 3-tert-butyl-1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• 别名: N-(tert-butyl)-N'-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]urea

理论计算性质

JChem

• Acid pKa: 14.518196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9080853
• LogD (pH = 7.4): 1.9166969
• Log P: 1.9168081
• 摩尔折射率: 103.0307 cm^3
• 极化性: 36.025997 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 1.69
• LOG S: -5.38
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3