5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 493431
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnc(nc1)NC(C)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H30N6/c1-7-23(12-17-14(5)22-24(8-2)15(17)6)11-16-9-19-18(20-10-16)21-13(3)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,19,20,21)
• InChIKey: MFBUOWUUOGTZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15109865
• LogD (pH = 7.4): 1.7759429
• Log P: 2.1129599
• 摩尔折射率: 113.3266 cm^3
• 极化性: 37.617542 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.78
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8