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

• ChemBase编号: 658842
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1n(ccc1)C)N[C@@H]1C[C@@H](Nc2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1cccn1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-26-11-3-5-18(26)19(27)23-15-6-7-16(12-15)24-20-22-10-8-17(25-20)14-4-2-9-21-13-14/h2-5,8-11,13,15-16H,6-7,12H2,1H3,(H,23,27)(H,22,24,25)/t15-,16-/m0/s1
• InChIKey: VGWJNHMEBWKXIA-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6751262
• LogD (pH = 7.4): 1.7012502
• Log P: 1.7015928
• 摩尔折射率: 104.8133 cm^3
• 极化性: 40.110966 Å^3
• 极化表面积: 84.73 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: 1.77
• LOG S: -3.35
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5