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

• ChemBase编号: 416336
• 分子式: C15H18N10O
• 平均质量: 354.36982
• 单一同位素质量: 354.16650525
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C15H18N10O/c1-9-18-12-7-24(5-4-10(12)13(19-9)23(2)3)15(26)11-6-16-20-14(11)25-8-17-21-22-25/h6,8H,4-5,7H2,1-3H3,(H,16,20)
• InChIKey: GDIVQCPILHVJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960174
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.25378075
• LogD (pH = 7.4): 0.44489023
• Log P: 0.44796935
• 摩尔折射率: 99.2964 cm^3
• 极化性: 33.956253 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.69
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 3