4-methyl-2-(4-methylpiperazin-1-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase编号: 778078
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-15-16(14-22-20(23-15)25-12-10-24(2)11-13-25)19(27)26-9-5-7-18(26)17-6-3-4-8-21-17/h3-4,6,8,14,18H,5,7,9-13H2,1-2H3
• InChIKey: NSKRFTCYWNYSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(4-methyl-1-piperazinyl)-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36404034
• LogD (pH = 7.4): 1.1194297
• Log P: 1.3190738
• 摩尔折射率: 105.8301 cm^3
• 极化性: 39.617683 Å^3
• 极化表面积: 65.46 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: 0.69
• LOG S: -1.16
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3