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

• ChemBase编号: 318130
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCc1cnn(c1)C
• InChI: InChI=1S/C23H30N6O/c1-15(2)19-5-6-21-20(11-19)16(3)26-23(27-21)29-9-7-18(8-10-29)22(30)24-12-17-13-25-28(4)14-17/h5-6,11,13-15,18H,7-10,12H2,1-4H3,(H,24,30)
• InChIKey: KDKDJVHCHSWJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1793523
• LogD (pH = 7.4): 3.2297661
• Log P: 3.230449
• 摩尔折射率: 130.5742 cm^3
• 极化性: 45.925907 Å^3
• 极化表面积: 75.94 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: 2.84
• LOG S: -6.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4