N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 428018
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cnc(nc2)c2cnccc2)C1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-28-12-18(26)25-10-16(13-4-5-13)17(11-25)24-20(27)15-8-22-19(23-9-15)14-3-2-6-21-7-14/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,24,27)/t16-,17+/m1/s1
• InChIKey: MEEJDZCSOGXSNX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.184746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.046892475
• LogD (pH = 7.4): -0.038678735
• Log P: -0.03857212
• 摩尔折射率: 113.0257 cm^3
• 极化性: 39.64339 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.46
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6