N,N-dimethyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 856292
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CCNC2)N(C)C)C1CCCO1
• InChI: InChI=1S/C18H28N6O2/c1-22(2)18-20-14-12-19-6-5-13(14)16(21-18)23-7-9-24(10-8-23)17(25)15-4-3-11-26-15/h15,19H,3-12H2,1-2H3
• InChIKey: YFIFLIDVMMSWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: N,N-dimethyl-4-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5885152
• LogD (pH = 7.4): 0.13496764
• Log P: 0.73642206
• 摩尔折射率: 101.9354 cm^3
• 极化性: 37.78804 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.67
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3