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

• ChemBase编号: 586978
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1(OCCC1)C)CC2)N(C)C
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-20(8-4-12-27-20)19(26)25-11-7-15-16(13-25)22-17(23-18(15)24(2)3)14-5-9-21-10-6-14/h5-6,9-10H,4,7-8,11-13H2,1-3H3
• InChIKey: SYRVCRCXLGLYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(2-methyloxolane-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(2-methyloxolane-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9905678
• LogD (pH = 7.4): 2.017928
• Log P: 2.0182874
• 摩尔折射率: 114.7729 cm^3
• 极化性: 39.750916 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 0.83
• LOG S: -2.59
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3