N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 560110
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)COC)C2CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-11-12(2)19-18(22(3)4)21-17(11)23-8-14(13-6-7-13)15(9-23)20-16(24)10-25-5/h13-15H,6-10H2,1-5H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: LNJPKKSYTGSARZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.042657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.074970275
• LogD (pH = 7.4): 1.4014857
• Log P: 1.7269868
• 摩尔折射率: 99.6491 cm^3
• 极化性: 36.907043 Å^3
• 极化表面积: 70.59 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: 2.7
• LOG S: -4.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6