5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 532562
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN(Cc2c(OC)cccc2)CC=C)cn1)NC(C)C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H26N4O/c1-5-10-23(14-17-8-6-7-9-18(17)24-4)13-16-11-20-19(21-12-16)22-15(2)3/h5-9,11-12,15H,1,10,13-14H2,2-4H3,(H,20,21,22)
• InChIKey: QVYCYJJLWDECHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-amine
• 别名: 5-{[allyl(2-methoxybenzyl)amino]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9099997
• LogD (pH = 7.4): 3.1198578
• Log P: 3.214131
• 摩尔折射率: 100.8107 cm^3
• 极化性: 37.814053 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.67
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9