4-(2,6-dimethylpyridin-3-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 729207
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: C1(CC1)(Cn1nccc1)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N6/c1-14-4-5-16(15(2)23-14)17-6-10-20-18(24-17)21-12-19(7-8-19)13-25-11-3-9-22-25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,20,21,24)
• InChIKey: ROIJEPPMMNCJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.428591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5860767
• LogD (pH = 7.4): 2.065504
• Log P: 2.0769331
• 摩尔折射率: 109.4673 cm^3
• 极化性: 38.070312 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6