6-(morpholin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 533806
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1(c2c(CNc3cc(N4CCOCC4)ncn3)cccn2)ncnc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C16H18N8O/c1-2-13(16(18-3-1)24-12-17-10-22-24)9-19-14-8-15(21-11-20-14)23-4-6-25-7-5-23/h1-3,8,10-12H,4-7,9H2,(H,19,20,21)
• InChIKey: NKYZPYMSARDTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(morpholin-4-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-morpholin-4-yl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.777813
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.27217802
• LogD (pH = 7.4): 0.96401536
• Log P: 1.1015291
• 摩尔折射率: 97.3512 cm^3
• 极化性: 34.24417 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5