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

• ChemBase编号: 419314
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C16H19N5/c1-3-9-21(2)16-13-6-8-18-11-14(13)19-15(20-16)12-5-4-7-17-10-12/h3-5,7,10,18H,1,6,8-9,11H2,2H3
• InChIKey: GVHXPMUHWHHNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-allyl-N-methyl-2-pyridin-3-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: 1
• LogD (pH = 5.5): -0.112866946
• LogD (pH = 7.4): 1.6505141
• Log P: 2.438945
• 摩尔折射率: 95.9167 cm^3
• 极化性: 32.434887 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.33
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4