6-methoxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-4-amine

• ChemBase编号: 636858
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: C1(CC1)(Cn1nccc1)CNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H17N5O/c1-19-12-7-11(15-10-16-12)14-8-13(3-4-13)9-18-6-2-5-17-18/h2,5-7,10H,3-4,8-9H2,1H3,(H,14,15,16)
• InChIKey: XXDQXOKZRZXXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.432043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2573789
• LogD (pH = 7.4): 1.3499272
• Log P: 1.3512473
• 摩尔折射率: 84.8212 cm^3
• 极化性: 27.014545 Å^3
• 极化表面积: 64.86 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: 2.39
• LOG S: -3.13
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6