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

• ChemBase编号: 501562
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CC(OCC)C)C
• Canonical SMILES: CCOC(CN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-5-27-14(2)12-24(4)20-17-8-11-25(15(3)26)13-18(17)22-19(23-20)16-6-9-21-10-7-16/h6-7,9-10,14H,5,8,11-13H2,1-4H3
• InChIKey: SSQKOFRTUPNCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.477074 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0452628
• LogD (pH = 7.4): 2.0700185
• Log P: 2.0703428
• 摩尔折射率: 116.5308 cm^3

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.05