N,N,4-trimethyl-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrimidin-2-amine

• ChemBase编号: 702172
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1Cc2c(CC1)nccc2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C16H19N5O/c1-11-13(9-18-16(19-11)20(2)3)15(22)21-8-6-14-12(10-21)5-4-7-17-14/h4-5,7,9H,6,8,10H2,1-3H3
• InChIKey: DWRXWFZPUKDLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8186473
• LogD (pH = 7.4): 0.8421328
• Log P: 0.84244055
• 摩尔折射率: 85.7477 cm^3
• 极化性: 31.45631 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2