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

• ChemBase编号: 504510
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-12-19(13(2)25-20(12)14(3)28)22(29)27-18-8-4-7-17-16(18)11-24-21(26-17)15-6-5-9-23-10-15/h5-6,9-11,18,25H,4,7-8H2,1-3H3,(H,27,29)
• InChIKey: WQRWBORKBJKTLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.50281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.784674
• LogD (pH = 7.4): 1.7932554
• Log P: 1.793396
• 摩尔折射率: 121.5522 cm^3
• 极化性: 41.883995 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.2
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4