N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 499906
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1CC1
• InChI: InChI=1S/C20H26N4O3S/c1-13-17-6-5-16(28(2,26)27)11-18(17)23-20(22-13)24-9-7-15(8-10-24)19(25)21-12-14-3-4-14/h5-6,11,14-15H,3-4,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: VWBYRPNKCLEERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.368604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4538504
• LogD (pH = 7.4): 1.4539907
• Log P: 1.4539925
• 摩尔折射率: 108.813 cm^3
• 极化性: 43.105648 Å^3
• 极化表面积: 92.26 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: 1.07
• LOG S: -4.82
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4