3,3-dimethyl-1-[(3S,4R)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 374918
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(n2c1cccc2)C)CN1C[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)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)15-10-23(11-16(15)21-19(25)22(4)5)12-17-18-8-6-7-9-24(18)14(3)20-17/h6-9,13,15-16H,10-12H2,1-5H3,(H,21,25)/t15-,16+/m0/s1
• InChIKey: YMWXKHOEAZXHKO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.279571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2148788
• LogD (pH = 7.4): 0.13642667
• Log P: 0.85212165
• 摩尔折射率: 100.7942 cm^3
• 极化性: 39.11852 Å^3
• 极化表面积: 52.88 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4