6-(propan-2-yloxy)-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 575869
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1(c2c(CNc3nc(nc(c3)OC(C)C)N)cccn2)ncnc1
• Canonical SMILES: CC(Oc1cc(NCc2cccnc2n2cncn2)nc(n1)N)C
• InChI: InChI=1S/C15H18N8O/c1-10(2)24-13-6-12(21-15(16)22-13)19-7-11-4-3-5-18-14(11)23-9-17-8-20-23/h3-6,8-10H,7H2,1-2H3,(H3,16,19,21,22)
• InChIKey: PLDREQBZJZJMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.359842
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.32627887
• LogD (pH = 7.4): 1.5476741
• Log P: 1.6775575
• 摩尔折射率: 94.1251 cm^3
• 极化性: 33.120075 Å^3
• 极化表面积: 116.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 116.66 Å^2
• 可自由旋转的化学键: 6