N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 853246
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H21N7S/c1-23(2)17-19-15-9-18-7-6-12(15)16(20-17)24(3)10-11-4-5-13-14(8-11)22-25-21-13/h4-5,8,18H,6-7,9-10H2,1-3H3
• InChIKey: YXGWWNAFWYUULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-(2,1,3-benzothiadiazol-5-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.76152194
• LogD (pH = 7.4): 2.485096
• Log P: 3.086878
• 摩尔折射率: 102.9694 cm^3
• 极化性: 38.473923 Å^3
• 极化表面积: 70.07 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4