N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 683029
• 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)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H32N4O/c1-15-17-8-3-4-9-18(17)23-19(22-15)12-13-21-20(25)11-10-16-7-5-6-14-24(16)2/h16H,3-14H2,1-2H3,(H,21,25)
• InChIKey: VAHJAHCWDBDLKG-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]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.759403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0667516
• LogD (pH = 7.4): 0.3094566
• Log P: 2.4248607
• 摩尔折射率: 101.1951 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6