N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 838054
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c2c(nc1NCC1Cc3c(OCC1)cccc3)CCC2)NC
• Canonical SMILES: CNc1nc(NCC2CCOc3c(C2)cccc3)nc2c1CCC2
• InChI: InChI=1S/C19H24N4O/c1-20-18-15-6-4-7-16(15)22-19(23-18)21-12-13-9-10-24-17-8-3-2-5-14(17)11-13/h2-3,5,8,13H,4,6-7,9-12H2,1H3,(H2,20,21,22,23)
• InChIKey: WMOBUTVIVVAWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.720066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6796161
• LogD (pH = 7.4): 3.0050454
• Log P: 3.3416085
• 摩尔折射率: 98.9986 cm^3
• 极化性: 35.96682 Å^3
• 极化表面积: 59.07 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: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.54
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4