dimethyl[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine

• ChemBase编号: 788753
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(ncc(cn1)CN(CC1OCCC1)CCN(C)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(Cc1cnc(nc1)c1cccc(c1)C)CC1CCCO1)C
• InChI: InChI=1S/C21H30N4O/c1-17-6-4-7-19(12-17)21-22-13-18(14-23-21)15-25(10-9-24(2)3)16-20-8-5-11-26-20/h4,6-7,12-14,20H,5,8-11,15-16H2,1-3H3
• InChIKey: GWRSTZBTGVVIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2088337
• LogD (pH = 7.4): 1.4161563
• Log P: 3.1474357
• 摩尔折射率: 117.9911 cm^3
• 极化性: 42.039467 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8