3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea

• ChemBase编号: 794222
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-26-18-12-24(3)11-17(18)23-19(25)22-15-7-5-6-14(10-15)16-8-9-20-13(2)21-16/h5-10,17-18H,4,11-12H2,1-3H3,(H2,22,23,25)/t17-,18-/m0/s1
• InChIKey: CWJJZMNOYRCMTP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.309802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11961186
• LogD (pH = 7.4): 1.5943202
• Log P: 2.0734787
• 摩尔折射率: 101.7299 cm^3
• 极化性: 39.8062 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5