7-(1-methylpiperidine-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 405228
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C1CN(CCC1)C)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-23-9-2-3-14(11-23)19(26)24-10-6-15-16(12-24)21-17(22-18(15)25)13-4-7-20-8-5-13/h4-5,7-8,14H,2-3,6,9-12H2,1H3,(H,21,22,25)
• InChIKey: NJKHMFSOQYCSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methylpiperidine-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-methylpiperidine-3-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-methylpiperidin-3-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.74039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4557102
• LogD (pH = 7.4): -1.8996263
• Log P: -0.8026201
• 摩尔折射率: 99.4219 cm^3
• 极化性: 37.453342 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2