N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 848478
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(nc(cc1NC1CC1)CC1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C18H22N4O2/c1-23-15-4-2-3-12-7-11(10-24-17(12)15)8-14-9-16(20-13-5-6-13)22-18(19)21-14/h2-4,9,11,13H,5-8,10H2,1H3,(H3,19,20,21,22)
• InChIKey: BBTAKMRFQQYCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.001951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6205184
• LogD (pH = 7.4): 1.8505768
• Log P: 2.4187717
• 摩尔折射率: 94.668 cm^3
• 极化性: 34.888718 Å^3
• 极化表面积: 82.29 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: 3.41
• LOG S: -4.49
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 5