N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 703509
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(N1CCCC1)(c1occc1)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(16-12-22-19(23-13-16)15-5-7-21-8-6-15)24-14-17(18-4-3-11-27-18)25-9-1-2-10-25/h3-8,11-13,17H,1-2,9-10,14H2,(H,24,26)
• InChIKey: XLTSCFLOHPIKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7045391
• LogD (pH = 7.4): 0.97879446
• Log P: 1.3956431
• 摩尔折射率: 112.1854 cm^3
• 极化性: 39.06027 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6