N-cyclopentyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine

• ChemBase编号: 858889
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1nc(NC2CCCC2)ccc1c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-2-7-18(6-1)21-20-9-8-19(22-23-20)17-5-3-4-16(14-17)15-24-10-12-25-13-11-24/h3-5,8-9,14,18H,1-2,6-7,10-13,15H2,(H,21,23)
• InChIKey: NOAGSSLNKLBQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine
• 别名: N-cyclopentyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.64029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4643201
• LogD (pH = 7.4): 2.815828
• Log P: 2.953713
• 摩尔折射率: 103.0663 cm^3
• 极化性: 39.832703 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.69
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5