N-(isoquinolin-5-ylmethyl)-N-methyl-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 315694
• 分子式: C29H33N5O
• 平均质量: 467.60522
• 单一同位素质量: 467.2685107
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N(Cc2c3c(cncc3)ccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C29H33N5O/c1-19(2)22-8-9-27-26(16-22)20(3)31-29(32-27)34-14-11-21(12-15-34)28(35)33(4)18-24-7-5-6-23-17-30-13-10-25(23)24/h5-10,13,16-17,19,21H,11-12,14-15,18H2,1-4H3
• InChIKey: BHWBNZMIFYOCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-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-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-(5-isoquinolinylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6374707
• LogD (pH = 7.4): 4.7957683
• Log P: 4.7980695
• 摩尔折射率: 140.8608 cm^3
• 极化性: 55.884106 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -7.06
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4