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

• ChemBase编号: 558057
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(nc(nc1CN(C(=O)c1sc(cc1)C1OCCC1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H24N4O2S/c1-12-20-14-11-23(9-8-13(14)18(21-12)22(2)3)19(24)17-7-6-16(26-17)15-5-4-10-25-15/h6-7,15H,4-5,8-11H2,1-3H3
• InChIKey: DMINRSGPTNMRLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6875806
• LogD (pH = 7.4): 2.8786354
• Log P: 2.8817127
• 摩尔折射率: 103.8129 cm^3
• 极化性: 38.37436 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3