N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 509398
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1c(n(nc1C)CCCNc1nc(c2ncccc2)ccn1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H19N7/c1-12-20-13(2)23(22-12)11-5-9-18-16-19-10-7-15(21-16)14-6-3-4-8-17-14/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,18,19,21)
• InChIKey: VALQJGRJISSLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5594845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6650915
• LogD (pH = 7.4): 1.668358
• Log P: 1.6683998
• 摩尔折射率: 101.1944 cm^3
• 极化性: 34.225067 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: 0.58
• LOG S: -3.19
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6