2-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 495625
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H19N5O/c1-3-8-22-11-13(12(2)21-22)9-18-10-16-19-15-7-5-4-6-14(15)17(23)20-16/h3-7,11,18H,1,8-10H2,2H3,(H,19,20,23)
• InChIKey: LJRFSZRNXGMTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]-3H-quinazolin-4-one
• 别名: 2-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.663481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08293634
• LogD (pH = 7.4): 1.2157431
• Log P: 1.2968442
• 摩尔折射率: 102.7944 cm^3
• 极化性: 33.630943 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6