2-[methyl(pyridin-2-ylmethyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 599959
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N(Cc1ncccc1)C
• Canonical SMILES: CN(c1nc2CNCCc2c(=O)[nH]1)Cc1ccccn1
• InChI: InChI=1S/C14H17N5O/c1-19(9-10-4-2-3-6-16-10)14-17-12-8-15-7-5-11(12)13(20)18-14/h2-4,6,15H,5,7-9H2,1H3,(H,17,18,20)
• InChIKey: JHZIZPXJLFAVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[methyl(pyridin-2-ylmethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.070917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8932989
• LogD (pH = 7.4): -1.1748098
• Log P: -0.5832899
• 摩尔折射率: 76.5717 cm^3
• 极化性: 28.905098 Å^3
• 极化表面积: 69.62 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3