1-(3-{4-[(trimethyl-1H-pyrazol-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 783662
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n(nc1C)C)C)NC1CCN(c2cc(N3C(=O)NCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)N1CCC(CC1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N6O/c1-14-19(15(2)24(3)23-14)22-16-7-10-25(11-8-16)17-5-4-6-18(13-17)26-12-9-21-20(26)27/h4-6,13,16,22H,7-12H2,1-3H3,(H,21,27)
• InChIKey: UBIBULVYJDILLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(trimethyl-1H-pyrazol-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[(trimethylpyrazol-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]-1-piperidinyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8996711
• LogD (pH = 7.4): 0.9425502
• Log P: 0.9431239
• 摩尔折射率: 120.4293 cm^3
• 极化性: 39.902767 Å^3
• 极化表面积: 65.43 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: 2
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4