4-(pyridin-3-yl)-N-[2-(pyridin-3-yloxy)propyl]pyrimidin-2-amine

• ChemBase编号: 770517
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(nccc1c1cnccc1)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-13(23-15-5-3-8-19-12-15)10-21-17-20-9-6-16(22-17)14-4-2-7-18-11-14/h2-9,11-13H,10H2,1H3,(H,20,21,22)
• InChIKey: VMLLRKZVMZBKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-[2-(pyridin-3-yloxy)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-[2-(pyridin-3-yloxy)propyl]pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-[2-(3-pyridinyloxy)propyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.55403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7652714
• LogD (pH = 7.4): 1.8583701
• Log P: 1.859655
• 摩尔折射率: 88.2835 cm^3
• 极化性: 34.638355 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: 1.89
• LOG S: -3.12
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6