N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide

• ChemBase编号: 315118
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC2CC2)CCC)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC1CC1
• InChI: InChI=1S/C23H32N4O3S/c1-4-11-26(14-17-7-8-17)22(28)18-6-5-12-27(15-18)23-24-16(2)20-10-9-19(31(3,29)30)13-21(20)25-23/h9-10,13,17-18H,4-8,11-12,14-15H2,1-3H3
• InChIKey: PCHNNVZAVQYEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7127645
• LogD (pH = 7.4): 2.7129047
• Log P: 2.7129064
• 摩尔折射率: 122.8283 cm^3
• 极化性: 48.62509 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.35
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4