6-methoxy-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 510012
• 分子式: C11H14N6O
• 平均质量: 246.26846
• 单一同位素质量: 246.1229091
• SMILES: n1c(cc(nc1N)OC)N(Cc1nccnc1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(Cc1cnccn1)C
• InChI: InChI=1S/C11H14N6O/c1-17(7-8-6-13-3-4-14-8)9-5-10(18-2)16-11(12)15-9/h3-6H,7H2,1-2H3,(H2,12,15,16)
• InChIKey: YEMNFSKFKPPFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-methyl-N~4~-(2-pyrazinylmethyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.35162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8946368
• LogD (pH = 7.4): 0.29497844
• Log P: 0.40948334
• 摩尔折射率: 68.6641 cm^3
• 极化性: 24.85295 Å^3
• 极化表面积: 90.05 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.72
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4