N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 575815
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1=C(C(=O)NCCc2nc3c(c(n2)C)CCCC3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O2/c1-10-11-4-2-3-5-12(11)19-14(18-10)8-9-17-16(23)13-6-7-15(22)21-20-13/h2-9H2,1H3,(H,17,23)(H,21,22)
• InChIKey: IJHHDYBYDBIVQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1638533
• LogD (pH = 7.4): 1.1641697
• Log P: 1.1641967
• 摩尔折射率: 85.0181 cm^3
• 极化性: 32.13832 Å^3
• 极化表面积: 96.34 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: -0.09
• LOG S: -2.73
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 4