N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 762680
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(c(cn1)C)NC(=O)CCn1c(=O)nc(cc1C)C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-11-10-19-23(14(4)15-5-6-15)17(11)21-16(24)7-8-22-13(3)9-12(2)20-18(22)25/h9-10,14-15H,5-8H2,1-4H3,(H,21,24)
• InChIKey: NKKBXMLNUDEKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.094264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4123776
• LogD (pH = 7.4): 1.4124392
• Log P: 1.4124402
• 摩尔折射率: 108.8911 cm^3
• 极化性: 36.06255 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.78
• LOG S: -2.37
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6