6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 762656
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC(C2)c2nccn2CC2CC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H25N5O3/c1-21-15(10-16(25)22(2)19(21)27)18(26)24-8-3-4-14(12-24)17-20-7-9-23(17)11-13-5-6-13/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3
• InChIKey: IEQZICMAUSSAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3720826
• LogD (pH = 7.4): 0.26577148
• Log P: 0.29455483
• 摩尔折射率: 100.56 cm^3
• 极化性: 37.78519 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.41
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 4