{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine

• ChemBase编号: 556695
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H25N5/c1-4-9-23-12-15(13(2)22-23)10-19-11-18-20-14(3)16-7-5-6-8-17(16)21-18/h4,12,19H,1,5-11H2,2-3H3
• InChIKey: UDMWEZMLQSIJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5960898
• LogD (pH = 7.4): 2.4968467
• Log P: 2.5373113
• 摩尔折射率: 104.4011 cm^3
• 极化性: 35.43683 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.39
• LOG S: -1.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6