N-[2-methoxy-1-(pyridin-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 469126
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(c2ncccc2)ccn1)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-23-12-16(14-7-3-5-10-19-14)22-17-20-11-8-15(21-17)13-6-2-4-9-18-13/h2-11,16H,12H2,1H3,(H,20,21,22)
• InChIKey: NDXQSIJGBQEINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.243343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.153255
• LogD (pH = 7.4): 2.1557684
• Log P: 2.1558065
• 摩尔折射率: 87.8197 cm^3
• 极化性: 34.654472 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -0.89
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6