1-(3-methoxyphenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 350523
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C19H21N5O/c1-14-21-18-17(7-4-8-20-18)19(22-14)24-11-9-23(10-12-24)15-5-3-6-16(13-15)25-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: PNQISDMIAHJUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5525162
• LogD (pH = 7.4): 3.5527496
• Log P: 3.5527525
• 摩尔折射率: 100.5947 cm^3
• 极化性: 37.27587 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.74
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3