N2,N2-dimethyl-N4-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 398485
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C18H31N7O/c1-23(2)18-21-14-10-19-5-4-13(14)17(22-18)20-15-11-26-12-16(15)25-8-6-24(3)7-9-25/h15-16,19H,4-12H2,1-3H3,(H,20,21,22)/t15-,16-/m0/s1
• InChIKey: GUVWMSRAHHNPPR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.485218
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.281645
• LogD (pH = 7.4): -0.821394
• Log P: 0.350308
• 摩尔折射率: 106.1237 cm^3
• 极化性: 39.604534 Å^3
• 极化表面积: 68.79 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.31
• 极化表面积: 68.79 Å^2
• 可自由旋转的化学键: 4