N2-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 639220
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c(cnc1NC(c1ccc(cc1)OC)c1ccncc1)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-13-22-20(24-19(14)25(2)3)23-18(16-9-11-21-12-10-16)15-5-7-17(26-4)8-6-15/h5-13,18H,1-4H3,(H,22,23,24)
• InChIKey: CBEHYOKELWHYED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3284912
• LogD (pH = 7.4): 3.4489417
• Log P: 3.550592
• 摩尔折射率: 105.8471 cm^3
• 极化性: 38.901043 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: 3.12
• LOG S: -3.11
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6