2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 570519
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNC2)C)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(NCC(c2ccc(o2)C)N2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H27N5O2/c1-13-3-4-18(26-13)17(24-7-9-25-10-8-24)12-21-19-15-5-6-20-11-16(15)22-14(2)23-19/h3-4,17,20H,5-12H2,1-2H3,(H,21,22,23)
• InChIKey: OGQXSCNBMGQMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.684067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8928473
• LogD (pH = 7.4): 0.53414595
• Log P: 1.1596818
• 摩尔折射率: 102.8064 cm^3
• 极化性: 38.44988 Å^3
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.29
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 5