N-cyclopropyl-6-methyl-2-oxo-4-(pyridin-3-yl)-N-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 738449
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(C1CC1)Cc1scnc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(C1CC1)Cc1cncs1)C
• InChI: InChI=1S/C18H19N5O2S/c1-11-15(16(22-18(25)21-11)12-3-2-6-19-7-12)17(24)23(13-4-5-13)9-14-8-20-10-26-14/h2-3,6-8,10,13,16H,4-5,9H2,1H3,(H2,21,22,25)
• InChIKey: RDWFPOKBJIIPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15569371
• LogD (pH = 7.4): -0.09261185
• Log P: -0.09172604
• 摩尔折射率: 98.1912 cm^3
• 极化性: 37.11806 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -1.92
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5