N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 768290
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc(c(cn1)C(NC(=O)CCc1c[nH]nc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C20H30N6O/c1-14(24-19(27)10-9-16-11-22-23-12-16)18-13-21-20(25-15(18)2)26(3)17-7-5-4-6-8-17/h11-14,17H,4-10H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: MAJREIONLPQXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.245937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7026439
• LogD (pH = 7.4): 2.711376
• Log P: 2.7114885
• 摩尔折射率: 108.0489 cm^3
• 极化性: 40.421524 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.28
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7