3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]urea

• ChemBase编号: 577176
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)16-11-26(12-17(16)24-20(28)25(3)4)19(27)15-9-22-18(23-10-15)14-6-5-7-21-8-14/h5-10,13,16-17H,11-12H2,1-4H3,(H,24,28)/t16-,17+/m0/s1
• InChIKey: XVLCPQBLBQYUIX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.732013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8537988
• LogD (pH = 7.4): 0.8620079
• Log P: 0.86211383
• 摩尔折射率: 116.8446 cm^3
• 极化性: 40.79956 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4