N2,N2,N4-trimethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 529368
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H23N7O/c1-25(2)19-22-17-11-21-9-6-15(17)18(23-19)26(3)12-14-10-16(24-27-14)13-4-7-20-8-5-13/h4-5,7-8,10,21H,6,9,11-12H2,1-3H3
• InChIKey: VAJYIRREYCCEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 极化性: 40.049103 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2862344
• LogD (pH = 7.4): 1.4419175
• Log P: 2.0431988
• 摩尔折射率: 106.4138 cm^3

Provided by Chembridge

• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.83