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

• ChemBase编号: 514768
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnc(nc2)NC)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H30N6O2/c1-5-8-24-12-14(9-15(24)17(26)23(6-2)7-3)22-16(25)13-10-20-18(19-4)21-11-13/h10-11,14-15H,5-9,12H2,1-4H3,(H,22,25)(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: DOJNCEVJFUHROL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6748363
• LogD (pH = 7.4): -0.10796514
• Log P: 0.16575773
• 摩尔折射率: 103.6382 cm^3
• 极化性: 38.4862 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8