2-amino-6-{2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 836396
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cc1nc([nH]c(=O)c1)N)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cc1cc(=O)[nH]c(n1)N)nc[nH]2)C
• InChI: InChI=1S/C20H29N7O2/c1-13(2)11-27-6-3-15-18(23-12-22-15)20(27)4-7-26(8-5-20)17(29)10-14-9-16(28)25-19(21)24-14/h9,12-13H,3-8,10-11H2,1-2H3,(H,22,23)(H3,21,24,25,28)
• InChIKey: CKICFZAKGKMELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-[2-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.205295
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2362401
• LogD (pH = 7.4): -1.6557384
• Log P: -0.95226663
• 摩尔折射率: 111.1964 cm^3
• 极化性: 41.781063 Å^3
• 极化表面积: 119.71 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: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.69
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 4