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

• ChemBase编号: 415788
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-23(2)19-21-15-10-20-9-8-14(15)18(22-19)24(3)11-13-12-25-16-6-4-5-7-17(16)26-13/h4-7,13,20H,8-12H2,1-3H3
• InChIKey: UIVIJPRJPUWGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(2,3-dihydro-1,4-benzodioxin-2-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): 0.267325
• LogD (pH = 7.4): 1.9910436
• Log P: 2.5933964
• 摩尔折射率: 102.591 cm^3
• 极化性: 38.327908 Å^3
• 极化表面积: 62.75 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: 2.57
• LOG S: -2.98
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 4