1-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 739394
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: [nH]1c(=O)c2c(nc1NCCN1CC(C(=O)N)CCC1)CNCC2
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H24N6O2/c16-13(22)10-2-1-6-21(9-10)7-5-18-15-19-12-8-17-4-3-11(12)14(23)20-15/h10,17H,1-9H2,(H2,16,22)(H2,18,19,20,23)
• InChIKey: CUBDQQIYHHDVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({4-oxo-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.177016
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.9631
• LogD (pH = 7.4): -3.473901
• Log P: -2.048034
• 摩尔折射率: 87.4127 cm^3
• 极化性: 33.2992 Å^3
• 极化表面积: 111.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.31
• LOG S: -1.73
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 5