N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 367834
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1(C(C(C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)NCCNc1nc(C)cc(=O)[nH]1)N(C)C
• InChI: InChI=1S/C19H31N5O3/c1-12-11-14(25)23-17(22-12)21-10-9-20-16(27)19(4)8-7-13(18(19,2)3)15(26)24(5)6/h11,13H,7-10H2,1-6H3,(H,20,27)(H2,21,22,23,25)
• InChIKey: ZYRFFVOZHUONMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: N1,N1,2,2,3-pentamethyl-N3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• 别名: N~3~,N~3~,1,2,2-pentamethyl-N~1~-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.101951
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36997807
• LogD (pH = 7.4): 0.38337806
• Log P: 0.3912502
• 摩尔折射率: 104.1172 cm^3
• 极化性: 39.554264 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -3.12
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6