N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 364575
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCn1nc(ccc1=O)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C25H28N6O2/c32-22-13-12-20(18-8-2-1-3-9-18)29-31(22)17-14-26-24(33)23-19-10-4-5-11-21(19)27-25(28-23)30-15-6-7-16-30/h1-3,8-9,12-13H,4-7,10-11,14-17H2,(H,26,33)
• InChIKey: GDHJISXNVJABCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.41469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.440573
• LogD (pH = 7.4): 3.4407313
• Log P: 3.4407334
• 摩尔折射率: 128.9305 cm^3
• 极化性: 47.24644 Å^3

Provided by Chembridge

• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -7.58