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

• ChemBase编号: 773378
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CCCOC)C
• Canonical SMILES: COCCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14(25)24-11-7-16-17(13-24)21-18(15-5-8-20-9-6-15)22-19(16)23(2)10-4-12-26-3/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: DMAVPRYJSUUZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methoxypropyl)(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-[(3-methoxypropyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(3-methoxypropyl)-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): 1.3568678
• LogD (pH = 7.4): 1.3827798
• Log P: 1.3831197
• 摩尔折射率: 112.2288 cm^3
• 极化性: 38.636787 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6