[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 614226
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)nc(cc(n1)C)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C18H32N6O/c1-14-9-17(19-2)21-18(20-14)24-11-15(16(12-24)13-25)10-23-6-4-5-22(3)7-8-23/h9,15-16,25H,4-8,10-13H2,1-3H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: WGLHHZAEUYQZPW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.3199935
• LogD (pH = 7.4): -2.51234
• Log P: -0.0035036446
• 摩尔折射率: 104.982 cm^3
• 极化性: 38.73381 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.01
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5