N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 620844
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NCc2cc(no2)C(C)C)CC1
• Canonical SMILES: CC(c1noc(c1)CNC1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C23H31N5O/c1-14(2)21-12-19(29-27-21)13-24-18-6-8-28(9-7-18)23-25-17(5)20-10-15(3)16(4)11-22(20)26-23/h10-12,14,18,24H,6-9,13H2,1-5H3
• InChIKey: ZXMRWXJULYLVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.652269
• LogD (pH = 7.4): 3.5861578
• Log P: 4.3977757
• 摩尔折射率: 117.7304 cm^3
• 极化性: 45.34927 Å^3
• 极化表面积: 67.08 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: 3.98
• LOG S: -6.36
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4