4-[4-(6-cyclopropylpyrimidin-4-yl)piperazine-1-carbonyl]morpholine

• ChemBase编号: 835465
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C(=O)(N1CCN(c2cc(C3CC3)ncn2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H23N5O2/c22-16(21-7-9-23-10-8-21)20-5-3-19(4-6-20)15-11-14(13-1-2-13)17-12-18-15/h11-13H,1-10H2
• InChIKey: IWLRVZZEARAQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-cyclopropylpyrimidin-4-yl)piperazine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(6-cyclopropylpyrimidin-4-yl)piperazine-1-carbonyl]morpholine
• 别名: 4-{[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32330942
• LogD (pH = 7.4): 0.62701255
• Log P: 0.6327233
• 摩尔折射率: 87.321 cm^3
• 极化性: 32.59049 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2