N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 573540
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: C(=O)(c1cnc(nc1)NC)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C18H22FN5O/c1-20-18-22-10-14(11-23-18)17(25)21-12-16(24-8-2-3-9-24)13-4-6-15(19)7-5-13/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: KDQPRZGGWCPKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4017907
• LogD (pH = 7.4): 1.2508155
• Log P: 1.6270001
• 摩尔折射率: 96.8965 cm^3
• 极化性: 35.47354 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.56
• LOG S: -2.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6