N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 554020
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H18N6/c1-23(11-14-9-16(22-21-14)12-4-5-12)17-19-8-6-15(20-17)13-3-2-7-18-10-13/h2-3,6-10,12H,4-5,11H2,1H3,(H,21,22)
• InChIKey: ADRHXFUPBXSDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.067949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.360459
• LogD (pH = 7.4): 2.385105
• Log P: 2.3854282
• 摩尔折射率: 89.8251 cm^3
• 极化性: 34.537052 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5