N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 793733
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cncc1)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-18(22-12-20(7-8-20)13-24-11-9-21-14-24)6-3-10-25-15-23-17-5-2-1-4-16(17)19(25)27/h1-2,4-5,9,11,14-15H,3,6-8,10,12-13H2,(H,22,26)
• InChIKey: JBTGBFWZMPZUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.237415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3092452
• LogD (pH = 7.4): 0.7755278
• Log P: 0.84364444
• 摩尔折射率: 103.817 cm^3
• 极化性: 38.45784 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8