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

• ChemBase编号: 652279
• 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(c2ncccc2)ccn1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N7O/c1-11-10-14(24)23-16(21-11)20-9-8-19-15-18-7-5-13(22-15)12-4-2-3-6-17-12/h2-7,10H,8-9H2,1H3,(H,18,19,22)(H2,20,21,23,24)
• InChIKey: NLSASGSFKMSEIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101962
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.90070134
• LogD (pH = 7.4): 0.91732836
• Log P: 0.92524755
• 摩尔折射率: 91.8706 cm^3
• 极化性: 34.72944 Å^3
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.54
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6