N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide

• ChemBase编号: 484367
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: [C@H]1([C@@H](Nc2nc(ncc2)C)CN(C1)CCC(=O)NC1CCCC1)C1CC1
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@@H]([C@H](C1)Nc1ccnc(n1)C)C1CC1
• InChI: InChI=1S/C20H31N5O/c1-14-21-10-8-19(22-14)24-18-13-25(12-17(18)15-6-7-15)11-9-20(26)23-16-4-2-3-5-16/h8,10,15-18H,2-7,9,11-13H2,1H3,(H,23,26)(H,21,22,24)/t17-,18+/m1/s1
• InChIKey: AIIYYROUJLKUKV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-{(3S*,4R*)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.472032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1211023
• LogD (pH = 7.4): 0.054189023
• Log P: 1.8729728
• 摩尔折射率: 104.1196 cm^3
• 极化性: 39.61253 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.64
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7