4-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrimidine-5-carboxamide

• ChemBase编号: 335413
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: C(=O)(c1c(ncnc1)C)N[C@@H]1C[C@@H](Nc2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: O=C(c1cncnc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N7O/c1-13-17(11-22-12-24-13)19(28)25-15-2-3-16(10-15)26-20-23-9-6-18(27-20)14-4-7-21-8-5-14/h4-9,11-12,15-16H,2-3,10H2,1H3,(H,25,28)(H,23,26,27)/t15-,16-/m0/s1
• InChIKey: FHBKVUQROTWNNP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.349458
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6633709
• LogD (pH = 7.4): 0.68560094
• Log P: 0.6858913
• 摩尔折射率: 106.5361 cm^3
• 极化性: 40.614353 Å^3
• 极化表面积: 105.58 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5