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

• ChemBase编号: 313862
• 分子式: C23H30N6OS2
• 平均质量: 470.6539
• 单一同位素质量: 470.19225161
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCSc2sc(nn2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C23H30N6OS2/c1-14(2)18-5-6-20-19(13-18)15(3)25-22(26-20)29-10-7-17(8-11-29)21(30)24-9-12-31-23-28-27-16(4)32-23/h5-6,13-14,17H,7-12H2,1-4H3,(H,24,30)
• InChIKey: VQXCEDYLEKLDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7797108
• LogD (pH = 7.4): 3.8300471
• Log P: 3.8307292
• 摩尔折射率: 133.3545 cm^3
• 极化性: 50.952217 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 3.28
• LOG S: -8.04
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6