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

• ChemBase编号: 448194
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C21H33N5O/c1-15-19(14-22-20(23-15)18-4-5-18)21(27)26-8-6-17(7-9-26)16(2)25-12-10-24(3)11-13-25/h14,16-18H,4-13H2,1-3H3
• InChIKey: BHOHHQSPYLRCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-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): -2.0049386
• LogD (pH = 7.4): -0.50354666
• Log P: 1.419778
• 摩尔折射率: 108.9472 cm^3
• 极化性: 41.551746 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4