1-{2-methyl-4-[4-(2-propoxyethyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 705931
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)c1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-4-12-26-13-11-22-7-9-23(10-8-22)19-17-5-6-24(16(3)25)14-18(17)20-15(2)21-19/h4-14H2,1-3H3
• InChIKey: SZVODWVMYHNTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[4-(2-propoxyethyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[4-(2-propoxyethyl)piperazin-1-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-2-methyl-4-[4-(2-propoxyethyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35849822
• LogD (pH = 7.4): 1.1784087
• Log P: 1.3708266
• 摩尔折射率: 104.0563 cm^3
• 极化性: 39.19493 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6