N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 570140
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)(CC=C)O
• InChI: InChI=1S/C26H36N4O2/c1-6-12-26(32,13-7-2)17-27-24(31)20-10-14-30(15-11-20)25-28-19(5)22-16-21(18(3)4)8-9-23(22)29-25/h6-9,16,18,20,32H,1-2,10-15,17H2,3-5H3,(H,27,31)
• InChIKey: ITGLFULYBAEFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.249335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3603554
• LogD (pH = 7.4): 4.41069
• Log P: 4.4113717
• 摩尔折射率: 130.7457 cm^3
• 极化性: 50.81052 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.66
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8