4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 860698
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnc(nc1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O3/c25-18(15-12-21-17(22-13-15)14-3-5-20-6-4-14)24-7-1-2-16(24)19(26)23-8-10-27-11-9-23/h3-6,12-13,16H,1-2,7-11H2/t16-/m0/s1
• InChIKey: GPCDLFZVPNNXPB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.973558
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12816459
• LogD (pH = 7.4): -0.12624879
• Log P: -0.1262243
• 摩尔折射率: 108.9093 cm^3
• 极化性: 37.80624 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.26
• LOG S: -2.11
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3