6-(propan-2-yloxy)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 605137
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(nc(cc1OC(C)C)NCc1cnccc1)N
• Canonical SMILES: CC(Oc1cc(NCc2cccnc2)nc(n1)N)C
• InChI: InChI=1S/C13H17N5O/c1-9(2)19-12-6-11(17-13(14)18-12)16-8-10-4-3-5-15-7-10/h3-7,9H,8H2,1-2H3,(H3,14,16,17,18)
• InChIKey: YWEOQKNZMYANQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.361149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25960392
• LogD (pH = 7.4): 1.5527263
• Log P: 1.6838012
• 摩尔折射率: 76.2758 cm^3
• 极化性: 27.557467 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: 2.23
• LOG S: -1.7
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5