N-methyl-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 687573
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N(CC2OCCCC2)C)CC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C25H36N4O2/c1-17(2)20-8-9-23-22(15-20)18(3)26-25(27-23)29-12-10-19(11-13-29)24(30)28(4)16-21-7-5-6-14-31-21/h8-9,15,17,19,21H,5-7,10-14,16H2,1-4H3
• InChIKey: RWIXDZUWDXTNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.113933
• LogD (pH = 7.4): 4.1642675
• Log P: 4.1649494
• 摩尔折射率: 124.8106 cm^3
• 极化性: 48.782806 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4