2-(ethylamino)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 546037
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C18H19N5O2/c1-2-19-18-21-10-14(11-22-18)17(24)23(13-16-7-5-9-25-16)12-15-6-3-4-8-20-15/h3-11H,2,12-13H2,1H3,(H,19,21,22)
• InChIKey: AJCDXQJKCFEKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2113479
• LogD (pH = 7.4): 1.2288641
• Log P: 1.2290924
• 摩尔折射率: 95.4195 cm^3
• 极化性: 35.04856 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.79
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7