1-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 773112
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H22N6/c18-13-4-8-23(9-5-13)17-14-3-7-20-11-15(14)21-16(22-17)12-2-1-6-19-10-12/h1-2,6,10,13,20H,3-5,7-9,11,18H2
• InChIKey: RINBPOBDEXQCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.801835
• LogD (pH = 7.4): -2.375119
• Log P: 0.94240385
• 摩尔折射率: 102.1358 cm^3
• 极化性: 35.30729 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -0.1
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2