4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 481750
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C20H26N4O2/c1-13(2)11-14-12-16(23-20(21)22-14)19(25)24-10-6-8-17(24)15-7-4-5-9-18(15)26-3/h4-5,7,9,12-13,17H,6,8,10-11H2,1-3H3,(H2,21,22,23)
• InChIKey: FWWJMGWSUGOLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.142523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1787379
• LogD (pH = 7.4): 3.1792915
• Log P: 3.1792984
• 摩尔折射率: 102.5235 cm^3
• 极化性: 38.55443 Å^3
• 极化表面积: 81.34 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: 2.92
• LOG S: -4.28
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5