(3S,4R)-N,N-dimethyl-4-propyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 526464
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-4-5-15-12-24(13-17(15)23(2)3)19(25)16-10-21-18(22-11-16)14-6-8-20-9-7-14/h6-11,15,17H,4-5,12-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: KFILHEZNOQIUPD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6008058
• LogD (pH = 7.4): 0.036290936
• Log P: 1.6962503
• 摩尔折射率: 109.0524 cm^3
• 极化性: 38.12874 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5