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

• ChemBase编号: 554858
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(c(C(=O)NCC(N2CCCC2)c2occc2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H21N5O3/c26-19(15-12-22-18(24-20(15)27)14-5-7-21-8-6-14)23-13-16(17-4-3-11-28-17)25-9-1-2-10-25/h3-8,11-12,16H,1-2,9-10,13H2,(H,23,26)(H,22,24,27)
• InChIKey: BXJKVDUSDHOUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.786708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37624332
• LogD (pH = 7.4): 2.0247998
• Log P: 2.3925676
• 摩尔折射率: 114.4798 cm^3
• 极化性: 39.683353 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.69
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6