N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 708832
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c(CNc2ncccn2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNc1ncccn1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6/c1-24(13-8-16-7-2-3-9-19-16)17-15(6-4-10-20-17)14-23-18-21-11-5-12-22-18/h2-7,9-12H,8,13-14H2,1H3,(H,21,22,23)
• InChIKey: INJCRNHKFSJVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidin-2-amine
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.539697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2678885
• LogD (pH = 7.4): 2.205439
• Log P: 2.235887
• 摩尔折射率: 96.6928 cm^3
• 极化性: 35.494938 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.68
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7