4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 455492
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C21H29N5O2/c1-14(2)11-17-12-19(25-21(22)24-17)20(27)26-10-4-5-16(13-26)23-15-6-8-18(28-3)9-7-15/h6-9,12,14,16,23H,4-5,10-11,13H2,1-3H3,(H2,22,24,25)
• InChIKey: JUHOBFAIVDGQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.144058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3652575
• LogD (pH = 7.4): 2.722191
• Log P: 2.7293243
• 摩尔折射率: 112.1937 cm^3
• 极化性: 41.54295 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4