5-acetyl-2,4-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 456028
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2c(C)[nH]c(c2C)C(=O)C)nc2c1CCCC2
• InChI: InChI=1S/C20H26N4O2/c1-11-18(13(3)23-19(11)14(4)25)20(26)21-10-9-17-22-12(2)15-7-5-6-8-16(15)24-17/h23H,5-10H2,1-4H3,(H,21,26)
• InChIKey: LLWQNHVVHQWDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9699548
• LogD (pH = 7.4): 1.9702634
• Log P: 1.9702961
• 摩尔折射率: 102.4 cm^3
• 极化性: 37.88429 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5