2-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 624390
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnc(nc2)C2CC2)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H31N5O2/c1-4-9-25-13-16(10-17(25)20(27)24(5-2)6-3)23-19(26)15-11-21-18(22-12-15)14-7-8-14/h11-12,14,16-17H,4-10,13H2,1-3H3,(H,23,26)/t16-,17+/m1/s1
• InChIKey: QYPXBRZCVRIGHW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propylpyrrolidin-3-yl}pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.2596445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64213634
• LogD (pH = 7.4): 0.9081924
• Log P: 1.1650004
• 摩尔折射率: 105.522 cm^3
• 极化性: 40.212597 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8