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

• ChemBase编号: 498458
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCCCN1CC(O)CCC1)CCNC2)c1cnccc1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c27-16-5-2-10-26(14-16)11-3-8-23-20-17-6-9-22-13-18(17)24-19(25-20)15-4-1-7-21-12-15/h1,4,7,12,16,22,27H,2-3,5-6,8-11,13-14H2,(H,23,24,25)
• InChIKey: UFUQFWRFTNEBLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886504
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7669888
• LogD (pH = 7.4): -1.2769159
• Log P: 0.8800677
• 摩尔折射率: 118.9072 cm^3
• 极化性: 41.44697 Å^3
• 极化表面积: 86.2 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: 6
• 质子供体: 3
• Log P: -0.2
• LOG S: -0.71
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6