2-{[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 477521
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nc(NCCNC2CCC3(CC2)CCNCC3)[nH]c(=O)c1
• InChI: InChI=1S/C17H29N5O/c1-13-12-15(23)22-16(21-13)20-11-10-19-14-2-4-17(5-3-14)6-8-18-9-7-17/h12,14,18-19H,2-11H2,1H3,(H2,20,21,22,23)
• InChIKey: VUYVTFYWHBUYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]amino}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.762406
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.791474
• LogD (pH = 7.4): -3.7314847
• Log P: -0.42895293
• 摩尔折射率: 92.7347 cm^3
• 极化性: 35.737175 Å^3
• 极化表面积: 77.55 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: 4
• 质子供体: 4
• Log P: 0.83
• LOG S: -2.24
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5