N,N,2-trimethyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 661047
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-6-8-24-12(2)15(10-19-24)18(25)23-9-7-14-16(11-23)20-13(3)21-17(14)22(4)5/h10H,6-9,11H2,1-5H3
• InChIKey: UQERXDJRALEXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(5-methyl-1-propylpyrazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.697522
• LogD (pH = 7.4): 1.8883575
• Log P: 1.891432
• 摩尔折射率: 111.6863 cm^3
• 极化性: 36.37755 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4