2-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 738604
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)C(n1cccc1)(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-21(2,26-11-3-4-12-26)20(27)25-18-9-5-8-17-16(18)14-23-19(24-17)15-7-6-10-22-13-15/h3-4,6-7,10-14,18H,5,8-9H2,1-2H3,(H,25,27)
• InChIKey: PSZGNFOPGCUHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.394996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7649214
• LogD (pH = 7.4): 2.773532
• Log P: 2.7736435
• 摩尔折射率: 114.0133 cm^3
• 极化性: 40.3525 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.25
• LOG S: -4.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4