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

• ChemBase编号: 580741
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H27N5/c1-4-11-24-13-16(14(2)23-24)12-20-10-9-19-21-15(3)17-7-5-6-8-18(17)22-19/h4,13,20H,1,5-12H2,2-3H3
• InChIKey: OEDPULRUWWLBSE-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}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3293375
• LogD (pH = 7.4): 1.2709541
• Log P: 2.7280915
• 摩尔折射率: 109.1005 cm^3
• 极化性: 37.204113 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7