5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 607059
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C17H25N7O2/c1-11-18-9-13(16(25)19-11)17(26)24-7-5-12(6-8-24)15-21-20-14(23(15)4)10-22(2)3/h9,12H,5-8,10H2,1-4H3,(H,18,19,25)
• InChIKey: VAQZXPLQEFJCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.012161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.768299
• LogD (pH = 7.4): -1.7899263
• Log P: -1.7293469
• 摩尔折射率: 99.2139 cm^3
• 极化性: 36.827595 Å^3
• 极化表面积: 95.72 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: 6
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.63
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4