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

• ChemBase编号: 366380
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(nc(ccn1)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Cc1ccnc(n1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C13H17N5/c1-9-5-6-14-13(15-9)18(2)8-11-7-12(17-16-11)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,16,17)
• InChIKey: HAURZCLDWYBMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.67
• LOG S: -2.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 71.8093 cm^3
• 极化性: 26.2423 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.067949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6842965
• LogD (pH = 7.4): 1.7011753
• Log P: 1.7013952