N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide

• ChemBase编号: 567235
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CN(C)C)C2CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CN(CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C20H31N5O/c1-13-9-17(15-5-4-6-15)23-20(21-13)25-10-16(14-7-8-14)18(11-25)22-19(26)12-24(2)3/h9,14-16,18H,4-8,10-12H2,1-3H3,(H,22,26)/t16-,18+/m1/s1
• InChIKey: VLAUHCNQSHJQQG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• 别名: N~1~-[(3R*,4S*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.263034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1166111
• LogD (pH = 7.4): 1.5769078
• Log P: 1.9324192
• 摩尔折射率: 103.4331 cm^3
• 极化性: 39.536243 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6