6-methyl-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 600140
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-14(15(22-17(25)21-12)13-4-2-9-26-13)16(24)19-10-18(5-6-18)11-23-8-3-7-20-23/h2-4,7-9,15H,5-6,10-11H2,1H3,(H,19,24)(H2,21,22,25)
• InChIKey: IEDYLPNMBBMCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-oxo-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.591786
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.63123614
• LogD (pH = 7.4): 0.63136756
• Log P: 0.63137174
• 摩尔折射率: 110.3399 cm^3
• 极化性: 37.545616 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.06
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6