3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 598015
• 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)NCC1(Cn3c(ncc3)C)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-20-7-8-24(13)11-19(5-6-19)10-21-17(25)14-3-4-15-16(9-14)22-12-23(2)18(15)26/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,21,25)
• InChIKey: MLXYFAYSUCIHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxoquinazoline-7-carboxamide
• 别名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.951515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3920669
• LogD (pH = 7.4): 0.37727222
• Log P: 0.62063485
• 摩尔折射率: 99.9749 cm^3
• 极化性: 36.332268 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.77
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5