3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 389467
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1ncccc1)CC1OCCC1)C)O
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)23-20(26)22-14)8-9-19(25)24(13-17-7-5-11-27-17)12-16-6-3-4-10-21-16/h3-4,6,10,17H,5,7-9,11-13H2,1-2H3,(H,22,23,26)
• InChIKey: IGHXQPBWACZHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.399593
• LogD (pH = 7.4): 1.4170566
• Log P: 1.4172846
• 摩尔折射率: 101.5446 cm^3
• 极化性: 39.135044 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -0.85
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7