6-methyl-2-[(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 698269
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O/c1-11-9-14(24)23-16(21-11)20-8-7-19-15-18-6-4-13(22-15)12-3-2-5-17-10-12/h2-6,9-10H,7-8H2,1H3,(H,18,19,22)(H2,20,21,23,24)
• InChIKey: XKUDLAKGFPYFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[(2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethyl)amino]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)amino]-4(3H)-pyrimidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.54

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.101966
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.49420866
• LogD (pH = 7.4): 0.53121054
• Log P: 0.53939724
• 摩尔折射率: 92.2426 cm^3
• 极化性: 34.724518 Å^3
• 极化表面积: 104.19 Å^2