N4-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 496741
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c(CNc2ncnc(c2)N)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Nc1ncnc(c1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C17H17N5O/c1-12-5-2-3-7-14(12)23-17-13(6-4-8-19-17)10-20-16-9-15(18)21-11-22-16/h2-9,11H,10H2,1H3,(H3,18,20,21,22)
• InChIKey: ZYXPYCDGBNRICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-4,6-diamine
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.810059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3949441
• LogD (pH = 7.4): 2.7359612
• Log P: 2.9974694
• 摩尔折射率: 92.2947 cm^3
• 极化性: 33.438507 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.88
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5