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

• ChemBase编号: 366821
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccn1)CCC(c1ccccc1)O
• InChI: InChI=1S/C22H25N5O/c1-27(14-11-20(28)16-7-3-2-4-8-16)22-17-10-13-23-15-19(17)25-21(26-22)18-9-5-6-12-24-18/h2-9,12,20,23,28H,10-11,13-15H2,1H3
• InChIKey: DVWMHVZKOKEOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• 别名: 3-[methyl(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7349861
• LogD (pH = 7.4): 2.4896743
• Log P: 3.2628722
• 摩尔折射率: 121.8225 cm^3
• 极化性: 42.89111 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 1.6
• LOG S: -2.3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6