6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 360403
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1cc(C2CC2)ncn1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17N5/c1-2-4-13(5-3-1)17-14(10-21-22-17)9-18-16-8-15(12-6-7-12)19-11-20-16/h1-5,8,10-12H,6-7,9H2,(H,21,22)(H,18,19,20)
• InChIKey: OKPKPZQLSNBYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.473774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7285933
• LogD (pH = 7.4): 3.0827303
• Log P: 3.0898702
• 摩尔折射率: 88.2845 cm^3
• 极化性: 33.600098 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.16
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5