5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 487077
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H19N5O2/c25-19(16-12-21-18(22-13-16)15-3-5-20-6-4-15)24-9-7-23(8-10-24)14-17-2-1-11-26-17/h1-6,11-13H,7-10,14H2
• InChIKey: OEGLWWKZKFENAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[4-(2-furylmethyl)-1-piperazinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3123538
• LogD (pH = 7.4): 1.0000149
• Log P: 1.0219203
• 摩尔折射率: 107.9019 cm^3
• 极化性: 37.22082 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4