N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 417198
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(nc1NCC1Cc3c(OC1)cc(cc3)OC)CCC2)NC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H24N4O2/c1-20-18-15-4-3-5-16(15)22-19(23-18)21-10-12-8-13-6-7-14(24-2)9-17(13)25-11-12/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,20,21,22,23)
• InChIKey: WKINOEKGAGYNSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.603525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.119317
• LogD (pH = 7.4): 2.4448001
• Log P: 2.7809253
• 摩尔折射率: 100.762 cm^3
• 极化性: 36.64835 Å^3
• 极化表面积: 68.3 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: 2
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 5