N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 416504
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(n[nH]c2c1CCC2)CN(c1nc(c2cnccc2)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N6/c1-23(11-16-13-5-2-6-15(13)21-22-16)17-19-9-7-14(20-17)12-4-3-8-18-10-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,21,22)
• InChIKey: NSQMIGVAOGCMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-4-(3-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.415915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.508918
• LogD (pH = 7.4): 2.5335536
• Log P: 2.533877
• 摩尔折射率: 90.3947 cm^3
• 极化性: 34.45805 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.57
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4