N-methyl-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 577493
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N(Cc2cscc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C24H30N4OS/c1-16(2)20-5-6-22-21(13-20)17(3)25-24(26-22)28-10-7-19(8-11-28)23(29)27(4)14-18-9-12-30-15-18/h5-6,9,12-13,15-16,19H,7-8,10-11,14H2,1-4H3
• InChIKey: QICJKXCKOCVWCC-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-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-methyl-N-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.755691
• LogD (pH = 7.4): 4.806025
• Log P: 4.806707
• 摩尔折射率: 123.6733 cm^3
• 极化性: 47.850433 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4