1'-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 473572
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: Cc1c(C)nc(nc1N1CCC2(CC1)N(C)CCc1c2nc[nH]1)N1CCCC1
• InChI: InChI=1S/C21H31N7/c1-15-16(2)24-20(28-9-4-5-10-28)25-19(15)27-12-7-21(8-13-27)18-17(22-14-23-18)6-11-26(21)3/h14H,4-13H2,1-3H3,(H,22,23)
• InChIKey: PGKGJNBBMWOCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.178445
• LogD (pH = 7.4): 1.5775412
• Log P: 2.2632723
• 摩尔折射率: 114.8463 cm^3
• 极化性: 42.107716 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.43
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 2