1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 687799
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N(Cc2c3c(cncc3)ccc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C28H31N5O2/c1-4-35-23-10-11-26-25(15-23)19(2)30-28(31-26)33-14-6-9-22(18-33)27(34)32(3)17-21-8-5-7-20-16-29-13-12-24(20)21/h5,7-8,10-13,15-16,22H,4,6,9,14,17-18H2,1-3H3
• InChIKey: TWGVWYRGVLSNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(5-isoquinolinylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7522836
• LogD (pH = 7.4): 3.9058704
• Log P: 3.9081044
• 摩尔折射率: 137.7278 cm^3
• 极化性: 54.759052 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.44
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4