N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylamino)acetamide

• ChemBase编号: 476373
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)NC(=O)CNC)C1CC1)CC)N(C)C
• Canonical SMILES: CNCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C18H30N6O/c1-5-13-8-16(22-18(20-13)23(3)4)24-10-14(12-6-7-12)15(11-24)21-17(25)9-19-2/h8,12,14-15,19H,5-7,9-11H2,1-4H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: WPXPHDBOQRNUNB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylamino)acetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3-pyrrolidinyl}-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.255359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0609357
• LogD (pH = 7.4): -0.18409172
• Log P: 1.5966734
• 摩尔折射率: 100.9157 cm^3
• 极化性: 37.800476 Å^3
• 极化表面积: 73.39 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: 2.42
• LOG S: -3.79
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7