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

• ChemBase编号: 438830
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1cocc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)Cc1cocc1
• InChI: InChI=1S/C15H21N5O/c1-19(2)15-17-13-8-16-6-4-12(13)14(18-15)20(3)9-11-5-7-21-10-11/h5,7,10,16H,4,6,8-9H2,1-3H3
• InChIKey: VBMOKLCGZCANBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-3-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-(furan-3-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(3-furylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24183713
• LogD (pH = 7.4): 1.4817314
• Log P: 2.0834947
• 摩尔折射率: 85.0004 cm^3
• 极化性: 30.880554 Å^3
• 极化表面积: 57.43 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: 2.22
• LOG S: -2.18
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 4