2-methyl-6-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 578194
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(cc(nc1C)CCNc1nc(c2cnccc2)ccn1)O
• Canonical SMILES: Oc1cc(CCNc2nccc(n2)c2cccnc2)nc(n1)C
• InChI: InChI=1S/C16H16N6O/c1-11-20-13(9-15(23)21-11)4-7-18-16-19-8-5-14(22-16)12-3-2-6-17-10-12/h2-3,5-6,8-10H,4,7H2,1H3,(H,18,19,22)(H,20,21,23)
• InChIKey: QTUINOFMSVTYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 2-methyl-6-(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.699979
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9707452
• LogD (pH = 7.4): 1.997372
• Log P: 1.9977233
• 摩尔折射率: 87.8423 cm^3
• 极化性: 33.511425 Å^3
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.13
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 5