N-[3-(1H-indazol-1-yl)propyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 476184
• 分子式: C28H34N6O
• 平均质量: 470.60916
• 单一同位素质量: 470.27940974
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCCn2ncc3c2cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C28H34N6O/c1-19(2)22-9-10-25-24(17-22)20(3)31-28(32-25)33-15-11-21(12-16-33)27(35)29-13-6-14-34-26-8-5-4-7-23(26)18-30-34/h4-5,7-10,17-19,21H,6,11-16H2,1-3H3,(H,29,35)
• InChIKey: ALJACCSDCZQRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.538788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3355045
• LogD (pH = 7.4): 4.3858523
• Log P: 4.386534
• 摩尔折射率: 151.2437 cm^3
• 极化性: 55.400185 Å^3
• 极化表面积: 75.94 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: 4.83
• LOG S: -8.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6