4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}morpholine

• ChemBase编号: 637256
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCOCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H23N5O2S/c1-13-11-16(14(2)29-13)18-5-6-22-21(24-18)26-19(15-3-4-15)17(12-23-26)20(27)25-7-9-28-10-8-25/h5-6,11-12,15H,3-4,7-10H2,1-2H3
• InChIKey: LZSTVZBXINJEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}morpholine
• 别名: 4-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.622395
• LogD (pH = 7.4): 3.6224017
• Log P: 3.622402
• 摩尔折射率: 113.302 cm^3
• 极化性: 42.984787 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.77
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4