2-(ethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 343632
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCCN2CC(c3c(C)cccc3)CC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20-23-12-17(13-24-20)19(26)22-9-11-25-10-8-16(14-25)18-7-5-4-6-15(18)2/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: XECZYGCLICILSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.702576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6746287
• LogD (pH = 7.4): 1.095344
• Log P: 2.0690641
• 摩尔折射率: 106.7537 cm^3
• 极化性: 39.324326 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7