4-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 364038
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cncnc1C)C
• InChI: InChI=1S/C18H29N5O/c1-14-17(12-19-13-20-14)18(24)23-6-4-16(5-7-23)15(2)22-10-8-21(3)9-11-22/h12-13,15-16H,4-11H2,1-3H3
• InChIKey: XSIPMJFOACRMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1044526
• LogD (pH = 7.4): -1.6900094
• Log P: 0.23019953
• 摩尔折射率: 96.9236 cm^3
• 极化性: 36.833847 Å^3
• 极化表面积: 52.57 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: -0.83
• LOG S: -2.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3