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

• ChemBase编号: 677076
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-13-22-17-12-26(10-9-15(17)19(23-13)25(2)3)20(27)16-11-21-24-18(16)14-7-5-4-6-8-14/h11,14H,4-10,12H2,1-3H3,(H,21,24)
• InChIKey: MTNVPNLEVKGWHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.163553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.838747
• LogD (pH = 7.4): 3.029817
• Log P: 3.0329697
• 摩尔折射率: 107.8417 cm^3
• 极化性: 39.406864 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3