N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 477593
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)N(C1CC1)Cc1cscc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-14(16(22-18(25)21-10)15-11(2)19-9-20-15)17(24)23(13-3-4-13)7-12-5-6-26-8-12/h5-6,8-9,13,16H,3-4,7H2,1-2H3,(H,19,20)(H2,21,22,25)
• InChIKey: AXCCCUNCWPHBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-(thiophen-3-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(3-thienylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 99.8852 cm^3
• 极化性: 37.47294 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.434193
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.67297894
• LogD (pH = 7.4): 0.010548634
• Log P: 0.048057407