7-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 610394
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(Cn3cncc3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O2/c1-22-13-21-17-9-15(4-5-16(17)19(22)26)18(25)24-7-2-3-14(11-24)10-23-8-6-20-12-23/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3
• InChIKey: QOJJUTZHHGWZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13072506
• LogD (pH = 7.4): 0.5952739
• Log P: 0.6636563
• 摩尔折射率: 100.7596 cm^3
• 极化性: 36.407536 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3