5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 557710
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnc(nc1)NC(C)C)CC
• InChI: InChI=1S/C16H27N5O/c1-5-20(6-2)14-7-8-21(11-14)15(22)13-9-17-16(18-10-13)19-12(3)4/h9-10,12,14H,5-8,11H2,1-4H3,(H,17,18,19)
• InChIKey: UGKITENIQBGSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-isopropylpyrimidin-2-amine
• 别名: 5-{[3-(diethylamino)pyrrolidin-1-yl]carbonyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.868955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.391598
• LogD (pH = 7.4): -1.0022507
• Log P: 0.9531373
• 摩尔折射率: 90.9842 cm^3
• 极化性: 33.57164 Å^3
• 极化表面积: 61.36 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: 0.03
• LOG S: -2.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6