2-[(3R,4S)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 371851
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(N[C@@H]2[C@H](CN(CC(=O)N(C)C)C2)C(C)C)nc(cc(n1)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1nc(C)cc(n1)C)CC(=O)N(C)C)C
• InChI: InChI=1S/C17H29N5O/c1-11(2)14-8-22(10-16(23)21(5)6)9-15(14)20-17-18-12(3)7-13(4)19-17/h7,11,14-15H,8-10H2,1-6H3,(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: QNZNVMCOWYASFR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-4-isopropylpyrrolidin-1-yl]-N,N-dimethylacetamide
• 别名: 2-{(3R*,4S*)-3-[(4,6-dimethyl-2-pyrimidinyl)amino]-4-isopropyl-1-pyrrolidinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.802661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5178472
• LogD (pH = 7.4): 0.22336006
• Log P: 0.7601905
• 摩尔折射率: 93.897 cm^3
• 极化性: 35.469795 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5