2-cyclopropyl-5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 540696
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H26N4O3/c23-15-4-2-1-3-14(15)21-7-9-22(10-8-21)18(25)13-11-19-16(12-5-6-12)20-17(13)24/h11-12,14-15,23H,1-10H2,(H,19,20,24)/t14-,15-/m0/s1
• InChIKey: CWWIQQJGCJFOAU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}carbonyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.978227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2206619
• LogD (pH = 7.4): -0.49698758
• Log P: -0.18871178
• 摩尔折射率: 92.8646 cm^3
• 极化性: 36.05361 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.8
• LOG S: -2.35
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3