N-cyclopropyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 350334
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-12-16-8-7-15(25-2)10-17(16)22-19(20-12)23-9-3-4-13(11-23)18(24)21-14-5-6-14/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,21,24)
• InChIKey: ZXSIREHSNWDEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.139367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1161237
• LogD (pH = 7.4): 2.2940767
• Log P: 2.2969074
• 摩尔折射率: 96.3878 cm^3
• 极化性: 37.78589 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3