(3R,4S)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 625084
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-28-17-4-2-3-15(9-17)18-12-26(13-19(18)22)21(27)16-10-24-20(25-11-16)14-5-7-23-8-6-14/h2-11,18-19H,12-13,22H2,1H3/t18-,19+/m1/s1
• InChIKey: GKAMTAZGALITBU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0041318
• LogD (pH = 7.4): -0.5479601
• Log P: 1.0169785
• 摩尔折射率: 116.3393 cm^3
• 极化性: 41.029663 Å^3
• 极化表面积: 94.23 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.43
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 4