4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 518163
• 分子式: C19H23N3
• 平均质量: 293.40602
• 单一同位素质量: 293.18919775
• SMILES: C1(c2cc(ncn2)c2ccc(C(N3CCCC3)C)cc2)CC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)C1CC1)N1CCCC1
• InChI: InChI=1S/C19H23N3/c1-14(22-10-2-3-11-22)15-4-6-16(7-5-15)18-12-19(17-8-9-17)21-13-20-18/h4-7,12-14,17H,2-3,8-11H2,1H3
• InChIKey: BLHJWWATXLUNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 4-cyclopropyl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31874275
• LogD (pH = 7.4): 1.3798629
• Log P: 3.7577467
• 摩尔折射率: 89.9797 cm^3
• 极化性: 36.131832 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.85
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4