N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 528968
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C20H32N4O/c1-14(2)24-12-9-16(10-13-24)20(25)21-11-8-19-22-15(3)17-6-4-5-7-18(17)23-19/h14,16H,4-13H2,1-3H3,(H,21,25)
• InChIKey: OZQVCQHMGCYHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.703462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0768907
• LogD (pH = 7.4): 0.33564505
• Log P: 2.397858
• 摩尔折射率: 101.3932 cm^3
• 极化性: 39.045933 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5