3-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 427753
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NC(C)C)cc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)ncn(c2=O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)21-18(26)16-8-13(9-23(16)3)22-17(25)12-5-6-14-15(7-12)20-10-24(4)19(14)27/h5-7,10-11,13,16H,8-9H2,1-4H3,(H,21,26)(H,22,25)/t13-,16+/m1/s1
• InChIKey: XONOGSAQQKVBDH-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-methylpyrrolidin-3-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-methylpyrrolidin-3-yl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.974066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3138598
• LogD (pH = 7.4): -0.20231086
• Log P: -0.13036336
• 摩尔折射率: 104.0731 cm^3
• 极化性: 38.27627 Å^3
• 极化表面积: 94.11 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: -1.22
• LOG S: -2.18
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4