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

• ChemBase编号: 685425
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccn1)Cc1snnc1C
• InChI: InChI=1S/C17H19N7S/c1-11-15(25-23-22-11)10-24(2)17-12-6-8-18-9-14(12)20-16(21-17)13-5-3-4-7-19-13/h3-5,7,18H,6,8-10H2,1-2H3
• InChIKey: CDJOINXYTIZGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.010955508
• LogD (pH = 7.4): 1.7436925
• Log P: 2.515592
• 摩尔折射率: 109.6682 cm^3
• 极化性: 37.270763 Å^3
• 极化表面积: 79.72 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.01
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4