N2-[2-methoxy-1-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 864587
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c(cnc1NC(c1ncccc1)COC)C)N(C)C
• Canonical SMILES: COCC(c1ccccn1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-11-9-17-15(19-14(11)20(2)3)18-13(10-21-4)12-7-5-6-8-16-12/h5-9,13H,10H2,1-4H3,(H,17,18,19)
• InChIKey: GJHTUTATRJIYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-methoxy-1-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-methoxy-1-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(2-methoxy-1-pyridin-2-ylethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.385762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0510117
• LogD (pH = 7.4): 2.0692215
• Log P: 2.1704757
• 摩尔折射率: 85.3677 cm^3
• 极化性: 31.171995 Å^3
• 极化表面积: 63.17 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: 1.53
• LOG S: -1.3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6