N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 329065
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)CCCc1nccn1C
• InChI: InChI=1S/C20H25N7/c1-26-13-11-23-18(26)4-3-12-27(2)20-16-7-10-22-14-17(16)24-19(25-20)15-5-8-21-9-6-15/h5-6,8-9,11,13,22H,3-4,7,10,12,14H2,1-2H3
• InChIKey: XZGFCZWRGIXBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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: 1
• LogD (pH = 5.5): -1.4843545
• LogD (pH = 7.4): 1.1511217
• Log P: 2.1450646
• 摩尔折射率: 117.9995 cm^3
• 极化性: 40.75381 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 0.34
• LOG S: -2.44
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6