3,5-dimethyl-2-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol

• ChemBase编号: 842502
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(nccc1c1ncccc1)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-11-9-20-15(12(2)16(11)23)10-21-17-19-8-6-14(22-17)13-5-3-4-7-18-13/h3-9H,10H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: HUBQTCJGRGKXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• 别名: 3,5-dimethyl-2-({[4-(2-pyridinyl)-2-pyrimidinyl]amino}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.792132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7117226
• LogD (pH = 7.4): 2.7138996
• Log P: 2.7141032
• 摩尔折射率: 89.0942 cm^3
• 极化性: 34.40981 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.01
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4