2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-(piperidin-3-yl)pyrimidine

• ChemBase编号: 855972
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H31N5O/c1-15-21-18(16-3-2-6-20-14-16)13-19(22-15)24-9-7-23(8-10-24)17-4-11-25-12-5-17/h13,16-17,20H,2-12,14H2,1H3
• InChIKey: IILYJTOPYRLYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]-6-(piperidin-3-yl)pyrimidine
• 别名: 2-methyl-4-piperidin-3-yl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.522679
• LogD (pH = 7.4): -1.6452004
• Log P: 1.4879707
• 摩尔折射率: 101.4835 cm^3
• 极化性: 38.69986 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.52
• LOG S: -2.86
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3