1,3-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 412094
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)15-7-9-16(10-8-15)22-17-6-5-11-25(13-17)20(27)18-12-19(26)24(4)21(28)23(18)3/h7-10,12,14,17,22H,5-6,11,13H2,1-4H3
• InChIKey: JVTJFSDZAJTRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7803043
• LogD (pH = 7.4): 1.8442895
• Log P: 1.8451698
• 摩尔折射率: 110.3684 cm^3
• 极化性: 40.955097 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.99
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 3