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

• ChemBase编号: 493729
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(cco1)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1occc1C)c1ccncc1)C
• InChI: InChI=1S/C20H21N5O2/c1-13-7-11-27-17(13)20(26)25-10-6-15-16(12-25)22-18(23-19(15)24(2)3)14-4-8-21-9-5-14/h4-5,7-9,11H,6,10,12H2,1-3H3
• InChIKey: BNNKAALRZGZHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(3-methylfuran-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-(3-methylfuran-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(3-methyl-2-furoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6864166
• LogD (pH = 7.4): 2.7138028
• Log P: 2.7141626
• 摩尔折射率: 114.4225 cm^3
• 极化性: 38.594852 Å^3
• 极化表面积: 75.36 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: 1.7
• LOG S: -3.3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3