N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 715843
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1nc(CCNC(=O)C(n2ccnc2C(C)C)C)nc2c1CCCC2
• InChI: InChI=1S/C20H29N5O/c1-13(2)19-21-11-12-25(19)15(4)20(26)22-10-9-18-23-14(3)16-7-5-6-8-17(16)24-18/h11-13,15H,5-10H2,1-4H3,(H,22,26)
• InChIKey: SNPWXSCYEXXUID-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]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.156183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8696527
• LogD (pH = 7.4): 2.7596753
• Log P: 2.8954086
• 摩尔折射率: 101.9859 cm^3
• 极化性: 39.054554 Å^3
• 极化表面积: 72.7 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: 2.12
• LOG S: -3.6
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6