4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 709302
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(C(=O)NCC2(Cn3c(ncc3)C)CC2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H19N5O2S/c1-12-19-6-7-23(12)11-18(4-5-18)10-21-16(24)13-9-20-15(22-17(13)25)14-3-2-8-26-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: KCPQYFJNXHIGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.681376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6478179
• LogD (pH = 7.4): 2.4965312
• Log P: 2.7491875
• 摩尔折射率: 109.4965 cm^3
• 极化性: 37.622635 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6