2-{4-[3-(3-methylphenoxy)azetidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 574766
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-15-5-4-6-16(11-15)28-17-13-27(14-17)22-18-8-10-23-12-20(18)25-21(26-22)19-7-2-3-9-24-19/h2-7,9,11,17,23H,8,10,12-14H2,1H3
• InChIKey: AZVHCBWXBQYYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-methylphenoxy)azetidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC传统名: 2-{4-[3-(3-methylphenoxy)azetidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• 别名: 4-[3-(3-methylphenoxy)azetidin-1-yl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 119.6766 cm^3
• 极化性: 42.14206 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5549927
• LogD (pH = 7.4): 3.3096194
• Log P: 4.0808454

Provided by Chembridge

• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.38