4-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 323855
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H25N5O2/c1-13-11-14(2)22-17-16(13)18(21-12-20-17)23-5-3-15(4-6-23)19(25)24-7-9-26-10-8-24/h11-12,15H,3-10H2,1-2H3
• InChIKey: CDDRXWBZDAYUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 5,7-dimethyl-4-[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3663216
• LogD (pH = 7.4): 1.3746008
• Log P: 1.3747073
• 摩尔折射率: 101.6632 cm^3
• 极化性: 38.017036 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2