N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 825012
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(C(=O)c2cnc(NCc3c(n(nc3)C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H32N6O/c1-6-19-14-26(9-10-27(19)15(2)3)21(28)17-7-8-20(22-11-17)23-12-18-13-24-25(5)16(18)4/h7-8,11,13,15,19H,6,9-10,12,14H2,1-5H3,(H,22,23)
• InChIKey: ADPLYPSLABGULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.862816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42670092
• LogD (pH = 7.4): 1.3947748
• Log P: 2.032296
• 摩尔折射率: 126.1062 cm^3
• 极化性: 42.538666 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4