4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 647727
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(nc(cc1C)C)C1CN(c2cc(ncn2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C16H23N5/c1-11(2)15-8-16(18-10-17-15)20-6-5-14(9-20)21-13(4)7-12(3)19-21/h7-8,10-11,14H,5-6,9H2,1-4H3
• InChIKey: DEWDPVPVEYIOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6-isopropylpyrimidine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2797616
• LogD (pH = 7.4): 2.628898
• Log P: 2.6358435
• 摩尔折射率: 96.5575 cm^3
• 极化性: 31.601635 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.21
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3