N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 355581
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(ncnn1C)C(Nc1nc(c2ccncc2)ccn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nccc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H21N7/c1-12(2)10-15(16-20-11-21-24(16)3)23-17-19-9-6-14(22-17)13-4-7-18-8-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,19,22,23)
• InChIKey: JRMRFKWUPQAIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.856337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3572547
• LogD (pH = 7.4): 2.3782816
• Log P: 2.3785572
• 摩尔折射率: 105.654 cm^3
• 极化性: 36.21835 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6