1-{4-[(2-methoxyethyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 842236
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CCOC)C
• Canonical SMILES: COCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(24)23-9-6-15-16(12-23)20-17(14-4-7-19-8-5-14)21-18(15)22(2)10-11-25-3/h4-5,7-8H,6,9-12H2,1-3H3
• InChIKey: YCNHZVVEXKKUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyethyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methoxyethyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(2-methoxyethyl)-N-methyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2848536
• LogD (pH = 7.4): 1.3097383
• Log P: 1.3100642
• 摩尔折射率: 107.3634 cm^3
• 极化性: 36.796997 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5