N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 720696
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCNC2)c1ccncc1)CC
• InChI: InChI=1S/C22H30N6O/c1-3-27(4-2)22(29)17-6-5-13-28(15-17)21-18-9-12-24-14-19(18)25-20(26-21)16-7-10-23-11-8-16/h7-8,10-11,17,24H,3-6,9,12-15H2,1-2H3
• InChIKey: NKWYVUKDJYJIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2606216
• LogD (pH = 7.4): 1.4973214
• Log P: 2.2908673
• 摩尔折射率: 126.0947 cm^3
• 极化性: 44.189384 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 0.4
• LOG S: -2.42
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5