2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 427631
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=c1[nH]c(NC2CCN(CC2)Cc2cccnc2)nc2c1CCNC2
• InChI: InChI=1S/C18H24N6O/c25-17-15-3-7-20-11-16(15)22-18(23-17)21-14-4-8-24(9-5-14)12-13-2-1-6-19-10-13/h1-2,6,10,14,20H,3-5,7-9,11-12H2,(H2,21,22,23,25)
• InChIKey: HMIKIZSFZKJVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.184068
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.008548
• LogD (pH = 7.4): -2.5265048
• Log P: -0.97710806
• 摩尔折射率: 97.2503 cm^3
• 极化性: 37.065254 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -0.99
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4