2-methyl-5-(3-methylphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 863224
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)c2nccnc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C22H23N5O/c1-15-5-3-6-17(11-15)19-12-25-16(2)26-21(19)18-7-4-10-27(14-18)22(28)20-13-23-8-9-24-20/h3,5-6,8-9,11-13,18H,4,7,10,14H2,1-2H3
• InChIKey: VQXDNBZDNNSPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-[1-(2-pyrazinylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4444962
• LogD (pH = 7.4): 2.4446206
• Log P: 2.444622
• 摩尔折射率: 107.9438 cm^3
• 极化性: 42.143433 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.99
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3