2-methyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 586395
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-13-18(19(25)22-15)20(26)24-11-6-9-17(14-24)23(2)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,21,22,25)
• InChIKey: OKJAOMUWEKOIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.295876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9634355
• LogD (pH = 7.4): -0.35966647
• Log P: 0.692126
• 摩尔折射率: 101.6375 cm^3
• 极化性: 39.00493 Å^3
• 极化表面积: 65.01 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: 0.62
• LOG S: -2.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5