[(3R,4R)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 609472
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(nc1N)N1CCOCC1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(N)nc(c1)N1CCOCC1)C
• InChI: InChI=1S/C18H32N6O3/c1-22(3-6-26-2)10-14-11-24(12-15(14)13-25)17-9-16(20-18(19)21-17)23-4-7-27-8-5-23/h9,14-15,25H,3-8,10-13H2,1-2H3,(H2,19,20,21)/t14-,15-/m1/s1
• InChIKey: BYDAFGPAEYBMCD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.406758
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -4.3802085
• LogD (pH = 7.4): -1.6500481
• Log P: 0.09336822
• 摩尔折射率: 108.8417 cm^3
• 极化性: 39.8479 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.69
• LOG S: 0.42
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8