2-(ethylamino)-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 399874
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(N1CCCC1)(c1occc1)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H23N5O2/c1-2-18-17-20-10-13(11-21-17)16(23)19-12-14(15-6-5-9-24-15)22-7-3-4-8-22/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: SBNIRCWSGBQTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.692998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.233658
• LogD (pH = 7.4): 0.4572725
• Log P: 0.90135276
• 摩尔折射率: 93.8196 cm^3
• 极化性: 34.52277 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7