4-methyl-6-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyrimidin-2-amine

• ChemBase编号: 640324
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1c(N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H29N5/c1-16-5-3-6-18(11-16)13-25-9-4-7-21(14-25)8-10-26(15-21)19-12-17(2)23-20(22)24-19/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H2,22,23,24)
• InChIKey: JCVRISVLGNUOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.021883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5198431
• LogD (pH = 7.4): 1.1781822
• Log P: 3.5191438
• 摩尔折射率: 109.1377 cm^3
• 极化性: 40.586548 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.61
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3