2-(ethylamino)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]pyrimidine-5-carboxamide

• ChemBase编号: 544888
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C(=O)(N1CCN(CC1)C)[C@@H]1C[C@H](NC(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H28N6O2/c1-3-19-18-20-11-14(12-21-18)16(25)22-15-5-4-13(10-15)17(26)24-8-6-23(2)7-9-24/h11-13,15H,3-10H2,1-2H3,(H,22,25)(H,19,20,21)/t13-,15+/m0/s1
• InChIKey: WKNRPVSDEQAXHJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{(1R*,3S*)-3-[(4-methyl-1-piperazinyl)carbonyl]cyclopentyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.82195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7479731
• LogD (pH = 7.4): -0.43011057
• Log P: -0.3026006
• 摩尔折射率: 101.9046 cm^3
• 极化性: 37.766438 Å^3
• 极化表面积: 90.46 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5