N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 785644
• 分子式: C10H14N6O
• 平均质量: 234.25776
• 单一同位素质量: 234.1229091
• SMILES: n1c(N(Cc2nnc(o2)C)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C10H14N6O/c1-6-4-12-10(11)13-9(6)16(3)5-8-15-14-7(2)17-8/h4H,5H2,1-3H3,(H2,11,12,13)
• InChIKey: MBAJBHALNSWTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~,5-dimethyl-N~4~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.61787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2034228
• LogD (pH = 7.4): -0.13633421
• Log P: 0.017662326
• 摩尔折射率: 66.4579 cm^3
• 极化性: 22.80461 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.79
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3