N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 788856
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-11-13(2)23(18(25)20-12)10-9-19-17(24)8-7-16-14-5-3-4-6-15(14)21-22-16/h11H,3-10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: AZCAAGYICKYKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.4220915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72975063
• LogD (pH = 7.4): 0.7306254
• Log P: 0.73063654
• 摩尔折射率: 97.7649 cm^3
• 极化性: 36.07005 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6