2,2-dimethyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]propanamide

• ChemBase编号: 556466
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-19(2,3)17(25)22-14-4-5-15(12-14)23-18-21-11-8-16(24-18)13-6-9-20-10-7-13/h6-11,14-15H,4-5,12H2,1-3H3,(H,22,25)(H,21,23,24)/t14-,15-/m0/s1
• InChIKey: FCUCSPNJXCGWTQ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4008954
• LogD (pH = 7.4): 2.4231038
• Log P: 2.4233935
• 摩尔折射率: 98.3122 cm^3
• 极化性: 38.63056 Å^3
• 极化表面积: 79.8 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: 1.24
• LOG S: -2.73
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5