1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 561801
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1cscc1
• InChI: InChI=1S/C18H22N4O2S/c23-17(2-1-14-4-10-25-12-14)22-5-3-15-16(11-22)19-13-20-18(15)21-6-8-24-9-7-21/h4,10,12-13H,1-3,5-9,11H2
• InChIKey: NDOLZABXRQLOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 4-morpholin-4-yl-7-[3-(3-thienyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8659055
• LogD (pH = 7.4): 1.8825222
• Log P: 1.8827384
• 摩尔折射率: 98.5689 cm^3
• 极化性: 36.80758 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4