N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 517697
• 分子式: C22H30N8OS
• 平均质量: 454.5916
• 单一同位素质量: 454.22632862
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCSc2n(nnn2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C22H30N8OS/c1-14(2)17-5-6-19-18(13-17)15(3)24-21(25-19)30-10-7-16(8-11-30)20(31)23-9-12-32-22-26-27-28-29(22)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,23,31)
• InChIKey: OVDGPWZALSKUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-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-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2610683
• LogD (pH = 7.4): 3.3114023
• Log P: 3.3120842
• 摩尔折射率: 141.0592 cm^3
• 极化性: 49.10322 Å^3
• 极化表面积: 101.72 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: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.95
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6