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

• ChemBase编号: 697954
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)C)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: Cc1nc(NCC(c2ccccc2)N2CCCCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-16-24-19-14-22-11-10-18(19)21(25-16)23-15-20(17-8-4-2-5-9-17)26-12-6-3-7-13-26/h2,4-5,8-9,20,22H,3,6-7,10-15H2,1H3,(H,23,24,25)
• InChIKey: HKMFUNWJAVMWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.328138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3477952
• LogD (pH = 7.4): 1.1075261
• Log P: 3.035465
• 摩尔折射率: 108.3333 cm^3
• 极化性: 40.978363 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.92
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5