N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 460166
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)C1(CCCC1)CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c1-2-8-19-18(6-1)7-5-9-20(19)21-16-25-27-22(26-21)24-17-23(10-3-4-11-23)28-12-14-29-15-13-28/h1-2,5-9,16H,3-4,10-15,17H2,(H,24,26,27)
• InChIKey: SPRUDBYJHKYALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-(1-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.3022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5029657
• LogD (pH = 7.4): 3.0589056
• Log P: 3.3226967
• 摩尔折射率: 117.3362 cm^3
• 极化性: 46.497417 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.17
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5