1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 438897
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C14H21N7O/c1-2-20-10-17-19-13(20)4-7-16-14-15-6-3-12(18-14)21-8-5-11(22)9-21/h3,6,10-11,22H,2,4-5,7-9H2,1H3,(H,15,16,18)
• InChIKey: WZMLIFVMJGLCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.778963
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.541269
• LogD (pH = 7.4): -0.46866152
• Log P: -0.3018845
• 摩尔折射率: 87.9184 cm^3
• 极化性: 30.858917 Å^3
• 极化表面积: 91.99 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: 2
• Log P: -0.39
• LOG S: -2.39
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6