4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methoxypyrimidin-2-amine

• ChemBase编号: 698713
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(nc(c1)OC)N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1cc(OC)nc(n1)N)nc[nH]2
• InChI: InChI=1S/C19H29N7O/c1-3-4-8-26-9-5-14-17(22-13-21-14)19(26)6-10-25(11-7-19)15-12-16(27-2)24-18(20)23-15/h12-13H,3-11H2,1-2H3,(H,21,22)(H2,20,23,24)
• InChIKey: GLTAFZRZNOOIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methoxypyrimidin-2-amine
• 别名: 4-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6084961
• LogD (pH = 7.4): 1.0604186
• Log P: 2.0363986
• 摩尔折射率: 108.5947 cm^3
• 极化性: 39.997578 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.15
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5