2-[3-(diethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine

• ChemBase编号: 542916
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: c1(nc(ccn1)NCC)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C14H25N5/c1-4-15-13-7-9-16-14(17-13)19-10-8-12(11-19)18(5-2)6-3/h7,9,12H,4-6,8,10-11H2,1-3H3,(H,15,16,17)
• InChIKey: KDCRVEPTIIOOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(diethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• 别名: 2-[3-(diethylamino)pyrrolidin-1-yl]-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.991459
• LogD (pH = 7.4): -0.19124149
• Log P: 1.9410713
• 摩尔折射率: 82.4357 cm^3
• 极化性: 30.025671 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.78
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6