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

• ChemBase编号: 476615
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cc(C)nc(n1)N)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-15-13-18(23-20(21)22-15)19(26)25-11-6-9-17(14-25)24(2)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H2,21,22,23)
• InChIKey: PNUWXJIJDJCWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.177496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9773195
• LogD (pH = 7.4): 0.62831646
• Log P: 2.2121518
• 摩尔折射率: 105.0579 cm^3
• 极化性: 39.329533 Å^3
• 极化表面积: 75.35 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: 2.23
• LOG S: -3.34
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5