N-ethyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 638962
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H24N4O2/c1-3-7-21-11-12-5-6-19(10-12)14(20)13-8-17-15(16-4-2)18-9-13/h8-9,12H,3-7,10-11H2,1-2H3,(H,16,17,18)
• InChIKey: CWNBIAXWIRSVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7541179
• LogD (pH = 7.4): 0.75420415
• Log P: 0.7542052
• 摩尔折射率: 84.3488 cm^3
• 极化性: 30.915169 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -0.11
• LOG S: -2.55
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7