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

• ChemBase编号: 632704
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [nH]1c(=O)c2c(nc1NCC1CN(C(=O)C3CC3)CCC1)CNCC2
• Canonical SMILES: O=C(N1CCCC(C1)CNc1nc2CNCCc2c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C17H25N5O2/c23-15-13-5-6-18-9-14(13)20-17(21-15)19-8-11-2-1-7-22(10-11)16(24)12-3-4-12/h11-12,18H,1-10H2,(H2,19,20,21,23)
• InChIKey: DNXDYJDICVOTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1112795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2065609
• LogD (pH = 7.4): -1.4890276
• Log P: -0.87951696
• 摩尔折射率: 91.1842 cm^3
• 极化性: 34.720005 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.05
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4