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

• ChemBase编号: 787107
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(=O)[nH]cnc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-23-15(11-24-6-2-3-7-24)21-22-16(23)13-4-8-25(9-5-13)18(27)14-10-19-12-20-17(14)26/h10,12-13H,2-9,11H2,1H3,(H,19,20,26)
• InChIKey: QXWCCTOLIJBFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.156698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9025555
• LogD (pH = 7.4): -1.5306937
• Log P: -1.372248
• 摩尔折射率: 102.2644 cm^3
• 极化性: 37.94363 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: -1.68
• LOG S: -1.78
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4