5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 747777
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-18(15-13-21-20(22-14-15)23-16-5-2-1-3-6-16)25-8-4-7-17(25)19(27)24-9-11-28-12-10-24/h1-3,5-6,13-14,17H,4,7-12H2,(H,21,22,23)/t17-/m0/s1
• InChIKey: LISHRYPYYRASKV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.803417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9840806
• LogD (pH = 7.4): 0.98408407
• Log P: 0.9840858
• 摩尔折射率: 104.0873 cm^3
• 极化性: 39.163555 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.4
• LOG S: -2.95
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4