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

• ChemBase编号: 458138
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(COC)C
• Canonical SMILES: COCC(Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C16H21N5O/c1-11(10-22-2)19-16-13-5-7-18-9-14(13)20-15(21-16)12-4-3-6-17-8-12/h3-4,6,8,11,18H,5,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: ZCKTYGRHFWEHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.514147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2021979
• LogD (pH = 7.4): 0.5612585
• Log P: 1.3537345
• 摩尔折射率: 97.9815 cm^3
• 极化性: 33.353367 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -0.16
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5