5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 459749
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C15H17N5O/c1-11-10-20(7-6-17-11)15(21)13-8-18-14(19-9-13)12-2-4-16-5-3-12/h2-5,8-9,11,17H,6-7,10H2,1H3
• InChIKey: LIIBKRIROQBSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 5-[(3-methylpiperazin-1-yl)carbonyl]-2-pyridin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.123331
• LogD (pH = 7.4): -0.3816507
• Log P: 0.24302211
• 摩尔折射率: 90.0225 cm^3
• 极化性: 30.76073 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.89
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2