1-(2-chloropyridin-3-yl)-3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

• ChemBase编号: 607262
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(Nc1cccnc1Cl)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H20ClN5O/c1-11-12-5-2-3-6-13(12)22-15(21-11)8-10-20-17(24)23-14-7-4-9-19-16(14)18/h4,7,9H,2-3,5-6,8,10H2,1H3,(H2,20,23,24)
• InChIKey: IWSMTDQUJPUTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• 别名: N-(2-chloropyridin-3-yl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.374004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8484437
• LogD (pH = 7.4): 2.8487434
• Log P: 2.8487923
• 摩尔折射率: 95.3405 cm^3
• 极化性: 35.312714 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4