5-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 315360
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(ncc(CN(Cc2ccc(cc2)CC)CC)cn1)NC(C)C
• Canonical SMILES: CCN(Cc1ccc(cc1)CC)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H28N4/c1-5-16-7-9-17(10-8-16)13-23(6-2)14-18-11-20-19(21-12-18)22-15(3)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,20,21,22)
• InChIKey: PMVROSMQAHAAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-{[ethyl(4-ethylbenzyl)amino]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3551558
• LogD (pH = 7.4): 3.1288075
• Log P: 3.9553504
• 摩尔折射率: 99.5756 cm^3
• 极化性: 37.320473 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.31
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8