1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 339891
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N(Cc2n[nH]c(c2)CCC)C)CC1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)OCC)C
• InChI: InChI=1S/C25H34N6O2/c1-5-7-19-14-20(29-28-19)16-30(4)24(32)18-10-12-31(13-11-18)25-26-17(3)22-15-21(33-6-2)8-9-23(22)27-25/h8-9,14-15,18H,5-7,10-13,16H2,1-4H3,(H,28,29)
• InChIKey: RNIILVAMMDWYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4855769
• LogD (pH = 7.4): 3.532074
• Log P: 3.5327008
• 摩尔折射率: 131.0284 cm^3
• 极化性: 50.362186 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -7.48
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4