N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine

• ChemBase编号: 574508
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1c(nc(c(c1NCCCc1n2c(nn1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCCc1nnc2n1cccc2)N(C)C
• InChI: InChI=1S/C17H23N7/c1-12-13(2)19-17(23(3)4)20-16(12)18-10-7-9-15-22-21-14-8-5-6-11-24(14)15/h5-6,8,11H,7,9-10H2,1-4H3,(H,18,19,20)
• InChIKey: RLTKAELXBWAJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.014230648
• LogD (pH = 7.4): 1.2982298
• Log P: 1.697758
• 摩尔折射率: 100.7255 cm^3
• 极化性: 35.14501 Å^3
• 极化表面积: 71.24 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.64
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 6