2-methyl-4-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 549921
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)C)ccc1)CC1CNCC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)c1ccn(n1)CC1CCNC1
• InChI: InChI=1S/C19H21N5/c1-14-21-9-6-18(22-14)16-3-2-4-17(11-16)19-7-10-24(23-19)13-15-5-8-20-12-15/h2-4,6-7,9-11,15,20H,5,8,12-13H2,1H3
• InChIKey: ZJPRJJBFEHCWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 2-methyl-4-{3-[1-(3-pyrrolidinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7039616
• LogD (pH = 7.4): -0.58304805
• Log P: 2.6651547
• 摩尔折射率: 106.0531 cm^3
• 极化性: 39.031864 Å^3
• 极化表面积: 55.63 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: 2.17
• LOG S: -2.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4