N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 767715
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(c(cnc1N)C)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNc1nc(N)ncc1C
• InChI: InChI=1S/C12H15N5O/c1-8-6-16-12(13)17-11(8)15-7-9-5-10(18-2)3-4-14-9/h3-6H,7H2,1-2H3,(H3,13,15,16,17)
• InChIKey: QMCSIMFYLNUXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.595545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45046046
• LogD (pH = 7.4): 0.7205397
• Log P: 0.91085386
• 摩尔折射率: 71.3139 cm^3
• 极化性: 25.640966 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.29
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4