1'-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 527607
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(c1nc3c(c(n1)C)CCCC3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)c1nc(C)c3c(n1)CCCC3)nc[nH]2
• InChI: InChI=1S/C22H32N6/c1-3-11-28-12-8-19-20(24-15-23-19)22(28)9-13-27(14-10-22)21-25-16(2)17-6-4-5-7-18(17)26-21/h15H,3-14H2,1-2H3,(H,23,24)
• InChIKey: IXBLUMRTAFYUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6132743
• LogD (pH = 7.4): 2.1818345
• Log P: 2.8470523
• 摩尔折射率: 113.853 cm^3
• 极化性: 42.73382 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.77
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3