N4-methyl-N4-(oxolan-2-ylmethyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 478142
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(cc(nc1N)OC(C)C)N(CC1OCCC1)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(CC1CCCO1)C)C
• InChI: InChI=1S/C13H22N4O2/c1-9(2)19-12-7-11(15-13(14)16-12)17(3)8-10-5-4-6-18-10/h7,9-10H,4-6,8H2,1-3H3,(H2,14,15,16)
• InChIKey: WAVXMYOWYVOHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-(oxolan-2-ylmethyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-methyl-N4-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-methyl-N~4~-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.34756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94895864
• LogD (pH = 7.4): 2.1229267
• Log P: 2.2308552
• 摩尔折射率: 76.3096 cm^3
• 极化性: 28.053108 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 2.85
• LOG S: -3.58
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5