5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 321270
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(16-13-21-18(22-14-16)15-2-1-5-20-12-15)24-8-6-23(7-9-24)17-3-10-26-11-4-17/h1-2,5,12-14,17H,3-4,6-11H2
• InChIKey: VGOGZZONHDSCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 2-(3-pyridinyl)-5-{[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8037825
• LogD (pH = 7.4): -0.17434995
• Log P: 0.15471321
• 摩尔折射率: 109.3739 cm^3
• 极化性: 38.096176 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.82
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3