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

• ChemBase编号: 498192
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(c1nc2CNCCc2c(n1)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H26N6S/c1-11(2)16-19-12(10-24-16)9-23(5)15-13-6-7-18-8-14(13)20-17(21-15)22(3)4/h10-11,18H,6-9H2,1-5H3
• InChIKey: ZDRNTEDVGDOKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72468877
• LogD (pH = 7.4): 2.4487317
• Log P: 3.0501006
• 摩尔折射率: 100.8153 cm^3
• 极化性: 37.236847 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.13
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5