2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-(propan-2-yl)pyrimidine

• ChemBase编号: 494193
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H27N5/c1-14(2)17-12-19(22-16(4)21-17)24-10-8-23(9-11-24)13-18-15(3)6-5-7-20-18/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: DQRZBJRZHCIILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-isopropyl-2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5950155
• LogD (pH = 7.4): 3.623339
• Log P: 3.7481945
• 摩尔折射率: 98.9065 cm^3
• 极化性: 37.353634 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.38
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4