N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 572942
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-23(10-17-13-6-2-5-9-16(13)21-22-17)18(25)11-24-12-20-15-8-4-3-7-14(15)19(24)26/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: BPEAUMHTABKPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-oxoquinazolin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(4-oxo-3(4H)-quinazolinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.355674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3920364
• LogD (pH = 7.4): 1.3932718
• Log P: 1.3932875
• 摩尔折射率: 100.7878 cm^3
• 极化性: 36.459003 Å^3
• 极化表面积: 81.66 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: 1.52
• LOG S: -3.06
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4