4-hydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 786343
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(c(C(=O)NCCCNc2ncc(cc2)C)cnc1c1ccccc1)O
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-8-9-17(23-12-14)21-10-5-11-22-19(26)16-13-24-18(25-20(16)27)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25,27)
• InChIKey: OPARSSRPRGKCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7951145
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4238937
• LogD (pH = 7.4): 3.5747123
• Log P: 3.725057
• 摩尔折射率: 116.7489 cm^3
• 极化性: 39.384007 Å^3
• 极化表面积: 100.03 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: 3
• Log P: 2.94
• LOG S: -4.36
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7