3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]urea

• ChemBase编号: 340855
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cncnc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cncnc1)C
• InChI: InChI=1S/C15H25N5O/c1-11(2)13-8-20(7-12-5-16-10-17-6-12)9-14(13)18-15(21)19(3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: PTOQZEPTNCIJEJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.928764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8943107
• LogD (pH = 7.4): -0.18930893
• Log P: 0.2859148
• 摩尔折射率: 83.2613 cm^3
• 极化性: 31.93729 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4