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

• ChemBase编号: 772837
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H25N5O2/c1-10-16(11(2)21-17(10)12(3)25)18(26)22-14-7-6-8-15-13(14)9-20-19(23-15)24(4)5/h9,14,21H,6-8H2,1-5H3,(H,22,26)
• InChIKey: GHALHURJBDFGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.761408
• LogD (pH = 7.4): 1.768458
• Log P: 1.7685791
• 摩尔折射率: 102.6726 cm^3
• 极化性: 37.346066 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4