N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 356859
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC2N(CCC2)C)C)cc1
• Canonical SMILES: CN1CCCC1CN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C22H32N6O/c1-25-11-3-5-20(25)17-26(2)21-7-6-19(15-23-21)22(29)27-13-8-18(9-14-27)16-28-12-4-10-24-28/h4,6-7,10,12,15,18,20H,3,5,8-9,11,13-14,16-17H2,1-2H3
• InChIKey: ULASPWIROQVGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.206248
• LogD (pH = 7.4): 0.44277477
• Log P: 1.9386195
• 摩尔折射率: 127.9877 cm^3
• 极化性: 43.734398 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6