6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 588451
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O2/c25-16-3-2-15(21-22-16)17(26)24-11-6-14(12-24)13-4-9-23(10-5-13)18-19-7-1-8-20-18/h1,7-8,13-14H,2-6,9-12H2,(H,22,25)
• InChIKey: FXNIRQDZWWYSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56730926
• LogD (pH = 7.4): 0.56951123
• Log P: 0.5695617
• 摩尔折射率: 97.5738 cm^3
• 极化性: 36.469448 Å^3
• 极化表面积: 90.79 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: 1.05
• LOG S: -4.7
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3